scholarly journals (RS)-Efonidipine acetone hemisolvate

IUCrData ◽  
2016 ◽  
Vol 1 (9) ◽  
Author(s):  
Yu-Heng Liu ◽  
Zhan-Jun Li ◽  
Wen Li
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Acetone Molecule ◽  
Acta Cryst ◽  
Compound C ◽  
Solvate Molecule

The asymmetric unit of the title compound, C34H38N3O7P·0.5C3H6O {systematic name: (RS)-2-[phenyl(phenylmethyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3-dioxa-2λ5-phosphacyclohex-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate acetone hemisolvate}, contains oneR-efonidipine molecule, oneS-efonidipine molecule and half of a solvate acetone molecule. In both efonidipine molecules, the six-membered rings of the dioxaphosphinanyl moieties display a chair conformation and the dihydropyridine rings display a flattened boat conformation. In the crystal, N—H...O, C—H...O hydrogen bonds and weak C—H...π interactions link the molecules into a three-dimensional supramolecular structure. A solvent-accessible void of 199 Å3is found in the structure; the contribution of the heavily disordered solvate molecule was suppressed by use of the SQUEEZE routine inPLATON[Spek (2015).Acta Cryst. C71, 9–18].

scholarly journals 7′-Amino-1′H-spiro[cycloheptane-1,2′-pyrimido[4,5-d]pyrimidin]-4′(3′H)-one

2012 ◽  
Vol 68 (8) ◽  
pp. o2546-o2546
Author(s):  
Shu Chen ◽  
Daxin Shi ◽  
Mingxing Liu ◽  
Jiarong Li
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Boat Conformation ◽  
Compound C ◽  
Dimensional Network

The title compound, C12H17N5O, was obtained by cyclocondensation of 2,4-diaminopyrimidine-5-carbonitrile with cycloheptanone. The tetrahydropyrimidine ring has a distorted boat conformation and the cycloheptane ring adopts a chair conformation. In the crystal, molecules are linkedviaN—H...O and N—H...N hydrogen bonds generating a three-dimensional network.

(1R,4S,8R,12S,13S,14R,16S,19R)-14-Hydroxy-7,7-dimethyl-17-methylene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadec-19-yl acetate

2007 ◽  
Vol 63 (11) ◽  
pp. o4439-o4439
Author(s):  
Hao Shi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Absolute Configuration ◽  
Title Compound ◽  
Chair Conformation ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules ◽  
The Absolute

The title compound, C22H26O8, prepared from the natural diterpenoid Macrocalyxin J, is built up from five fused rings. Cyclohenane ring A adopts a chair conformation, ring B exists in a screw-boat conformation and ring C adopts a boat conformation; the two five membered rings adopt envelope conformations. Two unique molecules are present in the asymmetric unit; both independent molecules have the same absolute configuration, the absolute configuration being deduced from the chirality of Macrocalyxin A, which was isolated from the same plant (i.e. Rabdosia macrocalyx) as Macrocalyxin J. The crystal structure displays intermolecular O—H...O hydrogen bonds.

scholarly journals 3-Methylbenzo[1,2-c:5,4-c′]dichromen-6(8H)-one

2014 ◽  
Vol 70 (8) ◽  
pp. o838-o838
Author(s):  
M. Kayalvizhi ◽  
G. Vasuki ◽  
Adil I. Khatri ◽  
Shriniwas D. Samant
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Pyran Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Independent Molecules

The title compound, C21H14O3, crystallizes with eight independent molecules (A–H) in the asymmetric unit which are arranged in four groups of two molecules each (AB,CD,EFandGH). In each molecule, the pyran-2-one ring is planar (r.m.s. deviations vary from 0.001 to 0.017 Å), while the pyran ring has a screw-boat conformation. In the crystal, molecules stack in two columns, along the [10-1] direction, composed of moleculesC,B,EandG, andD,A,FandH. MoleculesAandFare linkedviaC—H...O hydrogen bonds. In addition, there are a number of C—H...π contacts present involving all of the molecules. These interactions result in the formation of a three-dimensional network.

scholarly journals A second monoclinic polymorph for 3-amino-1-(4-methoxyphenyl)-9,10-dihydrophenanthrene-2,4-dicarbonitrile

2012 ◽  
Vol 68 (4) ◽  
pp. o1157-o1158
Author(s):  
Abdullah M. Asiri ◽  
Hassan M. Faidallah ◽  
Khalid A. Alamry ◽  
Seik Weng Ng ◽  
Edward R. T. Tiekink
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Dihedral Angles ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Acta Cryst ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules

The title compound, C23H17N3O, has been previously described in a monoclinicP21/cpolymorph withZ= 4 [Asiri, Al-Youbi, Faidallah, Ng & Tiekink (2011).Acta Cryst. E67, o2449]. In the new monoclinicP21/nform, withZ= 8, there are two independent molecules,AandB, in the asymmetric unit. In both molecules, the cyclohexa-1,3-diene ring has a screw-boat conformation, whereas it is a distorted half-chair in the original polymorph. There is a fold in each molecule, as indicated by the dihedral angle between the benzene rings of the 1,2-dihydronaphthalene and aniline residues of 33.19 (10)° (moleculeA) and 30.6 (10)° (moleculeB). The methoxybenzene ring is twisted out of the plane of the aniline residue to which it is connected [dihedral angles = 49.22 (10) and 73.27 (10)°, inAandBrespectively]. In the crystal, the two independent molecules self-associateviaN—H...N hydrogen bonds, generating a 12-membered {...HNC3N}2synthon. These are connected into a supramolecular tape in the (-101) plane by N—H...O(methoxy) interactions. In theP21/cpolymorph, supramolecular layers are formed by N—H...N and N—H...O interactions.

scholarly journals 4,4′-Bipyridine–terephthalic acid (1/1)

2012 ◽  
Vol 68 (6) ◽  
pp. o1711-o1711 ◽  
Author(s):  
Vandavasi Koteswara Rao ◽  
Matthias Zeller ◽  
Sherri R. Lovelace-Cameron
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Terephthalic Acid ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C ◽  
Supramolecular Layer

The asymmetric unit of the title compound, C10H8N2·C8H6O4, consists of one half-molecule of each moiety, 4,4′-bipyridine (bpy) and terephthalic acid (bdc), both being located on crystallographic inversion centers. They are linked together via strong intermolecular O—H...N hydrogen bonds, forming infinite chains propagating along [1-21]. The chains are further connected through C—H...O interactions giving sheets in (012). The sheets are linked via π–π interactions between the bpy rings and the bdc–bpy rings [centroid–centroid distances = 3.690 (2) and 3.869 (2) Å], resulting in the formation of a three-dimensional supramolecular layer-like structure.

scholarly journals (1R,4R,6S,7R)-5,5-Dibromo-1,4,8,8-tetramethyltricyclo[5.4.1.04,6]dodecan-12-one

2014 ◽  
Vol 70 (5) ◽  
pp. o526-o526 ◽  
Author(s):  
Mohamed Zaki ◽  
Ahmed Benharref ◽  
Jean-Claude Daran ◽  
Moha Berraho
Keyword(s):  
Title Compound ◽  
Chair Conformation ◽  
Membered Ring ◽  
The Other ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Cedrus Atlantica ◽  
Compound C ◽  
Independent Molecules

The title compound, C16H24Br2O, was synthesized from the reaction of β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from Atlas cedar (Cedrus atlantica). The asymmetric unit contains two independent molecules with similar conformations. Each molecule is built up from two fused seven-membered rings and an additional three-membered ring. In both molecules, one of the seven-membered rings has a chair conformation, whereas the other displays a screw-boat conformation.

scholarly journals 6,7-Dimethoxy-2,4-diphenylquinoline

2014 ◽  
Vol 70 (2) ◽  
pp. o165-o165
Author(s):  
M. Prabhuswamy ◽  
S. Madan Kumar ◽  
T. R. Swaroop ◽  
K. S. Rangappa ◽  
N. K. Lokanath
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Compound C ◽  
Centroid Distance ◽  
Phenyl Rings ◽  
Independent Molecules ◽  
Dimeric Aggregates

In the title structure of the title compound, C23H19NO2, two conformationally similar molecules (AandB) comprise the asymmetric unit. The dihedral angle between phenyl rings bridged by the quinoline moiety are 76.25 (8)° in moleculeAand 70.39 (9)° in moleculeB. In the crystal, the independent molecules are connected by C—H...O hydrogen bonds and the resulting dimeric aggregates are linked by π–π [inter-centroid distance = 3.7370 (8) Å] and C—H...π interactions, forming a three-dimensional architecture.

scholarly journals Hirshfeld analysis and molecular docking with the RDR enzyme of 2-(5-chloro-2-oxoindolin-3-ylidene)-N-methylhydrazinecarbothioamide

2017 ◽  
Vol 73 (5) ◽  
pp. 702-707
Author(s):  
Jecika Maciel Velasques ◽  
Vanessa Carratu Gervini ◽  
Lisliane Kickofel ◽  
Renan Lira de Farias ◽  
Adriano Bof de Oliveira
Keyword(s):  
Molecular Docking ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Resonant Scattering ◽  
Maximum Deviation ◽  
Compound I ◽  
Acta Cryst ◽  
Compound C

The acetic acid-catalyzed reaction between 5-chloroisatin and 4-methylthiosemicarbazide yields the title compound, C10H9ClN4OS (I) (common name: 5-chloroisatin-4-methylthiosemicarbazone). The molecule is nearly planar (r.m.s. deviation = 0.047 Å for all non-H atoms), with a maximum deviation of 0.089 (1) Å for the O atom. AnS(6) ring motif formed by an intramolecular N—H...O hydrogen bond is observed. In the crystal, molecules are linked by N—H...O hydrogen bonds, forming chains propagating along thea-axis direction. The chains are linked by N—H...S hydrogen bonds, forming a three-dimensional supramolecular structure. The three-dimensional framework is reinforced by C—H...π interactions. The absolute structure of the molecule in the crystal was determined by resonant scattering [Flack parameter = 0.006 (9)]. The crystal structure of the same compound, measured at 100 K, has been reported on previously [Qasem Aliet al.(2012).Acta Cryst.E68, o964–o965]. The Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H...H (23.1%), H...C (18.4%), H...Cl (13.7%), H...S (12.0%) and H...O (11.3%) interactions. A molecular docking evaluation of the title compound with the ribonucleoside diphosphate reductase (RDR) enzyme was carried out. The title compound (I) and the active site of the selected enzyme show Cl...H—C(LYS140),Cg(aromatic ring)...H—C(SER71), H...O—C(GLU200)and FeIII...O...FeIIIintermolecular interactions, which suggests a solid theoretical structure–activity relationship.

scholarly journals (3aR*,8bR*)-3a,8b-Dihydroxy-1-(4-methylphenyl)-2-methylsulfanyl-3-nitro-1,8b-dihydroindeno[1,2-b]pyrrol-4(3aH)-one

2014 ◽  
Vol 70 (3) ◽  
pp. o279-o280
Author(s):  
R. A. Nagalakshmi ◽  
J. Suresh ◽  
R. Ranjith Kumar ◽  
V. Jeyachandran ◽  
P. L. Nilantha Lakshman
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Independent Molecules ◽  
Hydroxy Groups

The asymmetric unit of the title compound, C19H16N2O5S, contains four independent molecules (A,B,CandD), with two molecules (BandD) displaying disorder in their methylsulfanyl groups [occupancy ratios of 0.797 (11):0.203 (11) and 0.85 (2):0.15 (2)]. The nitro groups are twisted slightly out of the planes of the 2-pyrroline rings to which they are bonded with dihedral angles of 10.17 (1), 8.01 (1), 9.44 (1) and 8.87 (1)° in moleculesA,B,CandD, respectively. The 2-pyrroline rings are almost orthogonal to the attached tolyl rings, forming dihedral angles of 73.44 (1), 81.21 (1), 88.18 (8) and 73.94 (1)° for moleculesA,B,CandD, respectively. A weak intramolecular O—H...O interaction is observed in moleculesBandC. The two hydroxy groups in each molecule are involved in intermolecular O—H...O hydrogen bonding. In the crystal, molecules are connectedviaO—H...O and C—H...O hydrogen bonds, forming a complex three-dimensional network.

rac-4-Methoxy-6-phenyl-5,6-dihydro-2-pyrone

2007 ◽  
Vol 63 (3) ◽  
pp. o1274-o1275
Author(s):  
C. A. De Simone ◽  
L. C. de Souza ◽  
D. de O. Imbroisi ◽  
J. F. T. Oliveira ◽  
M. A. Pereira
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Heterocyclic Ring ◽  
Compound C ◽  
Dimensional Network

In the title compound, C12H12O3, the heterocyclic ring adopts a half-chair conformation. C–H...O hydrogen bonds form a three-dimensional network.

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