scholarly journals Crystal structure of 2-methylamino-4-(6-methyl-4-oxo-4H-chromen-3-yl)-3-nitropyrano[3,2-c]chromen-5(4H)-one with an unknown solvate

2015 ◽  
Vol 71 (9) ◽  
pp. o645-o646
Author(s):  
Rajamani Raja ◽  
Subramani Kandhasamy ◽  
Paramasivam T. Perumal ◽  
A. SubbiahPandi
Keyword(s):  
Hydrogen Bonds ◽  
Solvent Molecule ◽  
Crystal Data ◽  
Chemical Formula ◽  
Pyran Ring ◽  
Acta Cryst ◽  
Compound C ◽  
The Mean ◽  
The Given ◽  
Ring Motif

In the title compound, C23H16N2O7, the mean planes of the two chromene units (r.m.s. deviations = 0.031 and 0.064 Å) are almost normal to one another with a dihedral angle of 85.59 (6)°. The central six-membered pyran ring has a distorted envelope conformation, with the methine C atom at the flap. There is an intramolecular N—H...O hydrogen bond, which generates anS(6) ring motif. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers with anR22(12) ring motif. The dimers are linked by pairs of C—H...O hydrogen bonds, enclosingR22(6) ring motifs, forming zigzag chains along [001]. The chains are linked by a second pair of C—H...O hydrogen bonds, forming slabs parallel to (110). Within the slabs there are C—H...π interactions present. A region of disordered electron density was treated with the SQUEEZE procedure inPLATON[Spek (2015).Acta Cryst.C71, 9–18] following unsuccessful attempts to model it as plausible solvent molecule(s). The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s).

scholarly journals 4-Cyclohexyl-1-(2-methoxybenzoyl)thiosemicarbazide with an unknown solvent

IUCrData ◽  
2018 ◽  
Vol 3 (3) ◽  
Author(s):  
Rahul Chaurasia ◽  
Akhilesh Bharti ◽  
Ray J. Butcher ◽  
Jan L. Wikaira ◽  
Manoj K. Bharty
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Solvent Molecule ◽  
The Other ◽  
Crystal Data ◽  
Chemical Formula ◽  
Compound C ◽  
The Mean ◽  
The Given

In the title compound, C15H21N3O2S, a short intramolecular N—H...O hydrogen bond generates anS(6) ring. The molecule is twisted with a dihedral angle between the benzene ring and the mean plane of the cyclohexyl ring being 58.90 (6)°. In the crystal, inversion dimers are formed with each molecule linked to the other by two N—H(H)...O hydrogen bonds to the same acceptor, generatingR21(6) loops. A region of disordered electron density was corrected for using the SQUEEZE routine inPLATON[Spek (2015).ActaCryst. C71, 9–18]. The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s).

scholarly journals 13-Benzyl-4,11-dihydroxy-1,8-diphenyl-2,9-dithia-13-azadispiro[4.1.4.3]tetradecan-6-one

IUCrData ◽  
2021 ◽  
Vol 6 (2) ◽  
Author(s):  
G. Vinotha ◽  
T. V. Sundar ◽  
N. Sharmila
Keyword(s):  
Solvent Molecule ◽  
Chair Conformation ◽  
Piperidine Ring ◽  
Crystal Data ◽  
Chemical Formula ◽  
Acta Cryst ◽  
Compound C ◽  
Phenyl Rings ◽  
The Mean ◽  
The Given

In the title compound, C30H31NO3S2, the piperidine ring adopts a distorted chair conformation. The thiophene rings have twisted conformations about the C—C bonds. The mean plane of the piperidine ring makes a near orthogonal conformation with the toluene ring. Two of the phenyl rings in the structure are positionally disordered over two sets of sites with occupancies of 0.56 (2)/0.44 (2) and 0.672 (16)/0.328 (16). A region of disordered electron density was corrected for using the SQUEEZE [Spek (2015). Acta Cryst. C71, 9–18] routine in PLATON. The given chemical formula and other crystal data do not take into account the unknown solvent molecule. In the crystal, O—H...O hydrogen bonds are observed along with intramolecular S...H, O...H, C...H and H...H contacts.

scholarly journals Crystal structure of ethyl 3-amino-6-methyl-2-[(4-methylphenyl)carbamoyl]-4-[(E)-2-phenylethenyl]thieno[2,3-b]pyridine-5-carboxylate monohydrate

2016 ◽  
Vol 72 (3) ◽  
pp. 297-299 ◽  
Author(s):  
Joel T. Mague ◽  
Mehmet Akkurt ◽  
Shaaban K. Mohamed ◽  
Etify A. Bakhite ◽  
Mustafa R. Albayati
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Phenyl Ring ◽  
Pyridine Ring ◽  
Solvent Molecule ◽  
Crystal Data ◽  
Chemical Formula ◽  
Acta Cryst ◽  
Title Molecule ◽  
The Given

In the title molecule, C27H25N3O3S·H2O, the dihedral angle between the planes of the thienyl ring and the pendantp-tolyl group is 39.25 (6)°, while that between the pyridine ring and the pendant phenyl ring is 44.37 (6)°. In addition, there is a slight twist in the bicyclic core, with a dihedral angle of 2.39 (4)° between the thienyl and pyridine rings. The conformation of the carbamoyl moiety is partially determined by an intramolecular N—H...O hydrogen bond. In the crystal, complementary N—H...O hydrogen bonds form dimers which are then associated into chains parallel to thecaxis through O—H...N hydrogen bonds involving the water molecule of crystallization. Electron density associated with an additional solvent molecule of partial occupancy and disordered about a twofold axis was removed with the SQUEEZE procedure inPLATON[Spek (2015).Acta Cryst.C71, 9–18]. The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s).

scholarly journals Crystal structure of 5-amino-5′-chloro-6-(4-chlorobenzoyl)-8-nitro-2,3-dihydro-1H-spiro[imidazo[1,2-a]pyridine-7,3′-indolin]-2′-one including an unknown solvent molecule

2014 ◽  
Vol 70 (9) ◽  
pp. o971-o972
Author(s):  
R. A. Nagalakshmi ◽  
J. Suresh ◽  
S. Sivakumar ◽  
R. Ranjith Kumar ◽  
P. L. Nilantha Lakshman
Keyword(s):  
Hydrogen Bonds ◽  
Solvent Molecule ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Compound C ◽  
Benzoyl Group ◽  
Independent Molecules ◽  
Solvent Molecules ◽  
Intramolecular Hydrogen ◽  
Ring Motif

The asymmetric unit of the title compound, C21H15Cl2N5O4, contains two independent molecules (AandB) having similar conformations. The amine (NH2) group forms an intramolecular hydrogen bond with the benzoyl group, giving anS(6) ring motif in both molecules. The central six-membered rings adopt sofa conformations and the imidazole rings are planar (r.m.s deviations = 0.0150 and 0.0166 Å). The pyridine and imidazole rings are inclined to one another by 3.54 (1) and 3.03 (1)° in moleculesAandB, respectively. In the crystal, molecules are linked by N—H...O hydrogen bonds, forming chains along theaaxis which encloseR22(16) ring motifs. The rings are linked by weak N—H...O and C—H...O hydrogen bonds and C—H...π interactions forming sheets lying parallel to (001). A region of disordered electron density, most probably disordered solvent molecules, occupying voids ofca753 Å3for an electron count of 260, was treated using the SQUEEZE routine inPLATON[Spek (2009).Acta Cryst.D65, 148–155]. Their formula mass and unit-cell characteristics were not taken into account during refinement.

scholarly journals Crystal structure of bis[cis-diaquabis(phenanthroline)cobalt(II)] bis(citrato)germanate(IV) dinitrate

2021 ◽  
Vol 77 (9) ◽  
Author(s):  
Olha Buchko ◽  
Viktoriya Dyakonenko ◽  
Elena Martsinko ◽  
Elena Chebanenko
Keyword(s):  
Crystal Structure ◽  
Solvent Molecule ◽  
Crystal Data ◽  
Chemical Formula ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Water Oxygen ◽  
Solvent Molecules ◽  
The Given ◽  
Oxygen Atoms

The asymmetric unit of the title compound, [Co(C12H8N2)2(H2O)2]2[Ge(C6H5O7)2](NO3)2, features two complex [(C12H8N2)2(H2O)2Co]2+ cations, two NO3 − anions as well as one centrosymmetric [(C6H5O7)2Ge]2− anion. Two HCit ligands (Cit = citrate, C6H4O7) each coordinate via three different oxygen atoms (hydroxylate, α-carboxylate, β-carboxylate) to the Ge atom, forming a slightly distorted octahedron. The coordination polyhedron of the Co atom is also octahedral, formed by coordination of four nitrogen atoms from two phenanthroline molecules and two water oxygen atoms. In the crystal, the cations and anions are linked by hydrogen bonds and form layers parallel to the bc plane. The structure exhibits disorder of the NO3 − anion [disorder ratio 0.688 (9) to 0.312 (9)]. There are also highly disordered solvent molecules (presumably water and/or ethanol) in the crystal structure; explicit refinement of these molecules was not possible, and the content of the voids was instead taken into account using reverse Fourier transform methods [SQUEEZE procedure in PLATON; Spek (2015). Acta Cryst. C71, 9–18]. The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s).

scholarly journals Crystal structure of (20S)-21-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-4-yl]-20-(4-methylpentyl)-5-pregnen-3β-ol with an unknown solvate

2018 ◽  
Vol 74 (4) ◽  
pp. 465-468
Author(s):  
Hugo Santalla ◽  
Saray Argibay
Keyword(s):  
Crystal Structure ◽  
Solvent Molecule ◽  
Hydroxyl Group ◽  
Crystal Data ◽  
Chemical Formula ◽  
Isopropyl Group ◽  
Terminal Position ◽  
Acta Cryst ◽  
The Given ◽  
Tertiary Hydroxyl

In the title cholesterol analogue, [systematic name: (3S,8S,9S,10R,13S,14S,17R)-17-{(S)-1-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-6-methylheptan-2-yl}-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol] C32H53N3O2, a new chain, including an intermediate triazole and a tertiary hydroxyl group in the terminal position, has been added at position 20 inducing a change in its stereochemistry. In the crystal, molecules are linked by O—H...O and O—H...N hydrogen bonds, forming layers lying parallel to (-201) and enclosing R 4 4(36) ring motifs. The isopropyl group is disordered about two positions with a refined occupancy ratio of 0.763 (5):0.237 (5). A region of disordered electron density was corrected for using the SQUEEZE routine in PLATON (Spek (2015). Acta Cryst. C71, 9–18). The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s).

scholarly journals Tetracarbonyl[N-(diphenylphosphanyl-κP)-N,N′-diisopropyl-P-phenylphosphorus diamide-κP]molybdenum(0) with an unknown solvent

IUCrData ◽  
2018 ◽  
Vol 3 (6) ◽  
Author(s):  
Martha Höhne ◽  
Marc Gongoll ◽  
Anke Spannenberg ◽  
Bernd H. Müller ◽  
Normen Peulecke ◽  
...  
Keyword(s):  
Solvent Molecule ◽  
Coordination Geometry ◽  
Crystal Data ◽  
Chemical Formula ◽  
Acta Cryst ◽  
Carbonyl Ligands ◽  
Distorted Octahedral Coordination Geometry ◽  
Distorted Octahedral ◽  
Solvent Molecules ◽  
The Given

The title complex, [Mo(C24H30N2P2)(CO)4], contains a molybdenum centre bearing a P,P′-cis-chelating Ph2PN( i Pr)P(Ph)NH( i Pr) and four carbonyl ligands in a distorted octahedral coordination geometry. This results in a nearly planar four-membered metallacycle. In the crystal, molecules are linked by N—H...O and C—H...O hydrogen bonds to form layers parallel to the ac plane. For the final refinement, the contributions of disordered solvent molecules were removed from the diffraction data with SQUEEZE in PLATON [Spek (2015). Acta Cryst. C71, 9–18]. The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s).

scholarly journals 4-(4-Bromophenyl)-7,7-dimethyl-2-methylamino-3-nitro-7,8-dihydro-4H-chromen-5(6H)-one including an unknown solvate

2014 ◽  
Vol 70 (5) ◽  
pp. o579-o580 ◽  
Author(s):  
S. Antony Inglebert ◽  
Jayabal Kamalraja ◽  
K. Sethusankar ◽  
Gnanasambandam Vasuki
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Molecular Conformation ◽  
Acta Cryst ◽  
Torsion Angles ◽  
Compound C ◽  
The Mean ◽  
Solvent Molecules ◽  
Ring Motif

In the title compound, C18H19BrN2O4, the chromene unit is not quite planar (r.m.s. deviation = 0.199 Å), with the methyl C atoms lying 0.027 (4) and 1.929 (4) Å from the mean plane of the chromene unit. The six-membered carbocyclic ring of the chromene moiety adopts an envelope conformation, with the dimethyl-substituted C atom as the flap. The methylamine and nitro groups are slightly twisted from the chromene moiety, with C—N—C—O and O—N—C—C torsion angles of 2.7 (4) and −0.4 (4)°, respectively. The dihedral angle between the mean plane of the chromene unit and the benzene ring is 85.61 (13)°. An intramolecular N—H...O hydrogen bond generates anS(6) ring motif, which stabilizes the molecular conformation. In the crystal, molecules are linkedviaN—H...O hydrogen bonds, forming hexagonal rings lying parallel to theabplane. A region of disordered electron density, most probably disordered ethanol solvent molecules, occupying voids ofca432 Å3for an electron count of 158, was treated using the SQUEEZE routine inPLATON[Spek (2009).Acta Cryst. D65, 148–155]. Their formula mass and unit-cell characteristics were not taken into account during refinement.

scholarly journals Construction of a supramolecule comprising [2,3,9,10,16,17,23,24-octakis(2,6-dimethylphenoxy)phthalocyaninato]zinc(II) and (5,10,15,20-tetraphenylporphyrinato)zinc(II)

IUCrData ◽  
2018 ◽  
Vol 3 (12) ◽  
Author(s):  
Masatomo Makino ◽  
Kazuhiko Matsubayashi ◽  
Yukiko Kodama-Oda ◽  
Naoto Imawaka ◽  
Nobuhiro Mizuno ◽  
...  
Keyword(s):  
Self Assembly ◽  
Solvent Molecule ◽  
Phenyl Group ◽  
Van Der Waals Interactions ◽  
Crystal Data ◽  
Chemical Formula ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Solvent Molecules ◽  
The Given

The supramolecular features in the title compound, [2,3,9,10,16,17,23,24-octakis(2,6-dimethylphenoxy)phthalocyaninato]zinc(II) bis[(5,10,15,20-tetraphenylporphyrinato)zinc(II)] chloroform tetrasolvate, [Zn(C96H80N8O8)][Zn(C44H28N4)]2·4CHCl3 or [Zn(Pc)][Zn(TPP)]2·4CHCl3, result from a self-assembly of one molecule of [2,3,9,10,16,17,23,24-octakis(2,6-dimethylphenoxy)phthalocyaninato]zinc(II) (ZnPc) and two molecules of (5,10,15,20-tetraphenylporphyrinato)zinc(II) (ZnTPP). One half ZnPc, one ZnTPP and two chloroform molecules define the asymmetric unit, with the zinc(II) cation of ZnPc situated on an inversion centre. In the supramolecule, the central ZnPc moiety is sandwiched between two ZnTPPs moieties in a co-facial conformation with a π-conjugated system, leading to a nearly H-type aggregate with a distance of 3.4967 (5) Å between adjacent zinc sites. The ZnTPP units are slightly glided away to form a partial ecliptic arrangement. Each phenyl group of the TPP ligand is anchored above the N atom of the isoindole linker of the Pc ligand through weak C—H...N hydrogen bonds and is held into the crevice between the two dimethylphenoxy groups of phthalocyanine via van der Waals interactions. In the crystal, chloroform solvent molecules are situated between the supramolecules. There is another solvent-accessible void of 341 (2) Å3. The contribution of disordered solvent molecules situated in this void was removed from the diffraction data using SQUEEZE in PLATON [Spek (2015). Acta Cryst. C71, 9–18]. The given chemical formula and other crystal data do not consider this unknown solvent molecule(s).

scholarly journals Crystal structure of 4-(6-chloro-4-oxo-4H-chromen-3-yl)-2-methylamino-3-nitro-4H,5H-pyrano[3,2-c]chromen-5-one chloroform monosolvate

2015 ◽  
Vol 71 (7) ◽  
pp. o512-o513 ◽  
Author(s):  
Rajamani Raja ◽  
Subramani Kandhasamy ◽  
Paramasivam T. Perumal ◽  
A. SubbiahPandi
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Pyran Ring ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
The Mean ◽  
Ring Motif ◽  
Chromene Ring

In the title compound, C23H14Cl4N2O7, the pyran ring has an envelope conformation with the methine C atom as the flap. The chromene rings are almost planar (r.m.s. deviations of 0.027 and 0.018 Å) and their mean planes are inclined to one another by 85.61 (10)°. The mean planes of the pyran ring and the chromene ring fused to it are inclined to one another by 7.41 (13)°. The molecular structure is stabilized by an intramolecular N—H...O hydrogen bond, generating anS(6) ring motif. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers with anR22(12) ring motif. The dimers are linked by pairs of C—H...O hydrogen bonds, enclosingR22(18) ring motifs, forming chains along [010]. Within the chains there are C—H...π interactions. The chains are linkedviaslipped parallel π–π interactions, forming a three-dimensional structure [the shortest inter-centroid distance is 3.7229 (19) Å].

Sign in / Sign up

Export Citation Format

Share Document