scholarly journals Crystal structure and Hirshfeld surface analysis of 1-methyl-4-(2-methyl-10H-benzo[b]thieno[2,3-e][1,4]diazepin-4-yl)piperazin-1-ium 2,5-dihydroxybenzoate propan-2-ol monosolvate

2020 ◽  
Vol 76 (7) ◽  
pp. 1168-1172
Author(s):  
V. Natchimuthu ◽  
N. Sharmila ◽  
S. Ravi
Keyword(s):  
Isopropyl Alcohol ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Hirshfeld Surface ◽  
Alcohol Molecule ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Dimensional Network ◽  
Anions And Cations ◽  
Membered Heterocycle

The asymmetric unit of the title salt, C17H21N4S+·C7H5O4 −·C3H7OH, consists of an olanzapinium cation, an independent 2,5-dihydroxybenzoate anion and a solvent isopropyl alcohol molecule. The central seven-membered heterocycle is in a boat conformation, while the piperazine ring displays a distorted chair conformation. The dihedral angle between the benzene and thiene rings flanking the diazepine ring is 52.58 (19)°. In the crystal, the anions and cations are connected by N—H...O and O—H...O hydrogen bonds, forming a three-dimensional network.

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.

scholarly journals Ethyl 3-(9-chloro-10-oxo-9,10-dihydroanthracen-9-yl)-5-methylisoxazole-4-carboxylate

2014 ◽  
Vol 70 (3) ◽  
pp. o315-o316 ◽  
Author(s):  
Nathan S. Duncan ◽  
Howard D. Beall ◽  
Alison K. Kearns ◽  
Chun Li ◽  
Nicholas R. Natale
Keyword(s):  
Three Dimensional ◽  
Dihedral Angles ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Isoxazole Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Π Stacking Interaction ◽  
The Mean

The asymmetric unit of the title compound, C21H16ClNO4, contains two independent molecules (AandB), each adopting a conformation wherein the isoxazole ring is roughly orthogonal to the anthrone ring. The dihedral angle between the mean plane of the isoxazole (all atoms) and the mean plane of the anthrone (all atoms) is 88.48 (3)° in one molecule and 89.92 (4)° in the other. The ester is almost coplanar with the isoxazole ring, with mean-plane dihedral angles of 2.48 (15) and 8.62 (5)°. In both molecules, the distance between the ester carbonyl O atom and the anthrone ketone C atom is about 3.3 Å. The anthrone ring is virtually planar (r.m.s. deviations of 0.070 and 0.065 Å) and adopts a shallow boat conformation in each molecule, as evidenced by the sum of the six intra-B-ring torsion angles [41.43 (15) and 34.38 (15)° for moleculesAandB, respectively]. The closest separation between the benzene moieties of anthronesAandBis 5.1162 (7) Å, with an angle of 57.98 (5)°, consistent with an edge-to-face π-stacking interaction. In the crystal, weak C—H...O and C—H...N interactions link the molecules, forming a three-dimensional network.

scholarly journals Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetrahydroisoquinoline-4-carbonitrile

2021 ◽  
Vol 77 (2) ◽  
pp. 195-199
Author(s):  
Farid N. Naghiyev ◽  
Maria M. Grishina ◽  
Victor N. Khrustalev ◽  
Ali N. Khalilov ◽  
Mehmet Akkurt ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Ring System ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Boat Conformation ◽  
Compound C ◽  
Dimensional Network ◽  
Phenyl Rings

In the title compound, C28H21N3O, the 1,2-dihydropyridine ring of the 1,2,7,8-tetrahydroisoquinoline ring system is planar as expected, while the cyclohexa-1,3-diene ring has a twist-boat conformation, with Cremer–Pople parameters Q T = 0.367 (2) A, θ = 117.3 (3)° and φ = 327.3 (4)°. The dihedral angles between the best planes through the isoquinoline ring system and the three phenyl rings are 81.69 (12), 82.45 (11) and 47.36 (10)°. In the crystal, molecules are linked via N—H...O and C—H...N hydrogen bonds, forming a three-dimensional network. Furthermore, the crystal packing is dominated by C—H...π bonds with a strong interaction involving the phenyl H atoms. The role of the intermolecular interactions in the crystal packing was clarified using Hirshfeld surface analysis, and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (46.0%), C...H/H...C (35.1%) and N...H/H...N (10.5%) contacts.

scholarly journals Crystal structure and Hirshfeld surface analysis of (RS)-3-hydroxy-2-{[(3aRS,6RS,7aRS)-2-(4-methylphenylsulfonyl)-2,3,3a,6,7,7a-hexahydro-3a,6-epoxy-1H-isoindol-6-yl]methyl}isoindolin-1-one

2021 ◽  
Vol 77 (3) ◽  
pp. 260-265
Author(s):  
Dmitriy F. Mertsalov ◽  
Maryana A. Nadirova ◽  
Elena A. Sorokina ◽  
Marina A. Vinokurova ◽  
Sevim Türktekin Çelikesir ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Boat Conformation ◽  
Central Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Phenyl Rings

The title compound, C24H24N2O5S, crystallizes with two independent molecules (A and B) in the asymmetric unit. In the central ring systems of both molecules, the tetrahydrofuran rings adopt envelope conformations, the pyrrolidine rings adopt a twisted-envelope conformation and the six-membered ring is in a boat conformation. In molecules A and B, the nine-membered groups attached to the central ring system are essentially planar (r.m.s. deviations of 0.002 and 0.003 Å, respectively). They form dihedral angles of 64.97 (9) and 56.06 (10)°, respectively, with the phenyl rings. In the crystal, strong intermolecular O—H...O hydrogen bonds and weak intermolecular C—H...O contacts link the molecules, forming a three-dimensional network. In addition weak π–π stacking interactions [centroid-to centroid distance = 3.7124 (13) Å] between the pyrrolidine rings of the nine-membered groups of A molecules are observed. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to quantify the intermolecular interactions present in the crystal, indicating that the environments of the two molecules are very similar. The most important contributions for the crystal packing are from H...H (55.8% for molecule A and 53.5% for molecule B), O...H/H...O (24.5% for molecule A and 26.3% for molecule B) and C...H/H...C (12.6% for molecule A and 15.7% for molecule B) interactions.

scholarly journals Crystal structure of 1,4-bis(3-ammoniopropyl)piperazine-1,4-diium bis[dichromate(VI)]

2016 ◽  
Vol 72 (5) ◽  
pp. 616-619
Author(s):  
S. Vetrivel ◽  
E. Vinoth ◽  
R. U. Mullai ◽  
R. Aruljothi ◽  
M. NizamMohideen
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Network Structure ◽  
Three Dimensional ◽  
Chair Conformation ◽  
The Other ◽  
Inversion Symmetry ◽  
Asymmetric Unit ◽  
Piperazine Ring ◽  
Dimensional Network

The asymmetric unit of the organic–inorganic title salt, (C10H28N4)[Cr2O7]2, comprises one half of an 1,4-bis(3-ammoniopropyl)piperazinediium cation (the other half being generated by the application of inversion symmetry) and a dichromate anion. The piperazine ring of the cation adopts a chair conformation, and the two CrO4tetrahedra of the anion are in an almost eclipsed conformation. In the crystal, the cations and anions form a layered arrangement parallel to (001). N—H...O hydrogen bonds between the cations and anions and additional C—H...O interactions lead to the formation of a three-dimensional network structure.

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 Crystal structure and Hirshfeld surface analysis of ethyl (4R,4aS)-2-methyl-5,8-dioxo-6-phenyl-4a,5,6,7,7a,8-hexahydro-4H-furo[2,3-f]isoindole-4-carboxylate

2021 ◽  
Vol 77 (2) ◽  
pp. 86-90
Author(s):  
Vladimir P. Zaytsev ◽  
Lala V. Chervyakova ◽  
Elena A. Sorokina ◽  
Kirill A. Vasilyev ◽  
Sevim Türktekin Çelikesir ◽  
...  
Keyword(s):  
Surface Analysis ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Pyrrolidine Ring ◽  
Compound C ◽  
Dimensional Network ◽  
Centroid Distance ◽  
Puckering Parameters

In the title compound, C20H19NO5, the central six-membered ring has a slightly distorted half-chair conformation, with puckering parameters of Q T = 0.3387 (11) Å, θ = 49.11 (19)° and φ = 167.3 (2)°. The conformation of the fused pyrrolidine ring is that of an envelope. Molecules are connected by intermolecular C—H...O hydrogen bonds, C—H...π interactions and π–π stacking interactions [centroid-to-centroid distance = 3.9536 (11) Å, with a slippage of 2.047 Å], forming a three-dimensional network. The most important contributions to the surface contacts are from H...H (46.3%), O...H/H...O (31.5%) and C...H/H...C (17.3%) interactions, as concluded from a Hirshfeld surface analysis.

scholarly journals Hydrogen bonds and van der Waals forces as tools for the construction of a herringbone pattern in the crystal structure of hexane-1,6-diaminium hexane-1,6-diyl bis(hydrogen phosphonate)

2017 ◽  
Vol 73 (1) ◽  
pp. 76-80
Author(s):  
Guido J. Reiss ◽  
Martin van Megen ◽  
Walter Frank
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Membered Ring ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Diphosphonic Acid ◽  
Dimensional Network ◽  
Anions And Cations ◽  
Graph Set

The asymmetric unit of the title salt, [H3N(CH2)6NH3][(HO)O2P(CH2)6PO2(OH)], consists of one half of a hexane-1,6-diaminium dication and one half of a hexane-1,6-diyl bis(hydrogen phosphonate) dianion. Both are located around different centres of inversion (Wyckoff sites: 2aand 2d) of the space groupP21/c. The shape of the hexane-1,6-diaminium cation is best described as a double hook. Both aminium groups as well as the two attached CH2groups are turned out from the plane of the central four C atoms. In contrast, all six C atoms of the dianion are almost in a plane. The hydrogen phosphonate (–PO3H) groups of the anions and the aminium groups of the cations form two-dimensional O—H... and O—H...N hydrogen-bonded networks parallel to theacplane, built up from ten-membered and twelve-membered ring motifs with graph-set descriptorsR33(10) andR54(12), respectively. These networks are linked by the alkylene chains of the anions and cations. The resulting three-dimensional network shows a herringbone pattern, which resembles the parent structures 1,6-diaminohexane and hexane-1,6-diphosphonic acid.

scholarly journals Crystal structure ofN,N′-bis(pyridin-4-ylmethyl)cyclohexane-1,4-diammonium dichloride dihydrate

2016 ◽  
Vol 72 (10) ◽  
pp. 1453-1455 ◽  
Author(s):  
Suk-Hee Moon ◽  
Donghyun Kang ◽  
Ki-Min Park
Keyword(s):  
Pyridine Ring ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Chloride Anion ◽  
Water Molecules ◽  
Inversion Center ◽  
Asymmetric Unit ◽  
Solvent Water ◽  
Dimensional Network ◽  
The Mean

Treatment ofN,N-bis(pyridin-4-ylmethyl)cyclohexane-1,4-diamine with hydrochloric acid in ethanol led to the formation of the title salt, C18H26N42+·2Cl−·2H2O, which lies about a crystallographic inversion center at the center of the cyclohexyl ring. The asymmetric unit therefore comprises one half of theN,N-bis(pyridin-4-ylmethyl)cyclohexane-1,4-diammonium dication, a chloride anion, and a solvent water molecule. In the dication, the twotrans-(4-pyridine)–CH2–NH2– moieties occupy equatorial sites at the 1- and 4-positions of the central cyclohexyl ring, which is in a chair conformation. The terminal pyridine ring is tilted by 27.98 (5)° with respect to the mean plane of the central cyclohexyl moiety (r.m.s. deviation = 0.2379 Å). In the crystal, dications, anions, and solvent water molecules are connectedviaN/C/O—H...Cl and N—H...O hydrogen bonds together with C—H...π interactions, forming a three-dimensional network.

scholarly journals Crystal structure and optical spectroscopic analyses of (E)-3-(1H-indol-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one hemihydrate

2018 ◽  
Vol 74 (11) ◽  
pp. 1589-1594 ◽  
Author(s):  
Muhamad Fikri Zaini ◽  
Ibrahim Abdul Razak ◽  
Wan Mohd Khairul ◽  
Suhana Arshad
Keyword(s):  
Density Functional ◽  
Energy Gap ◽  
Three Dimensional ◽  
Ring System ◽  
Hirshfeld Surface ◽  
Asymmetric Unit ◽  
Functional Theory ◽  
Spectroscopic Analyses ◽  
Dimensional Network ◽  
Homo Lumo

The asymmetric unit of the title compound, 2C17H12N2O3·H2O comprises two molecules of (E)-3-(1H-indol-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one and a water molecule. The main molecule adopts an s-cis configuration with respect to the C=O and C=C bonds. The dihedral angle between the indole ring system and the nitro-substituted benzene ring is 37.64 (16)°. In the crystal, molecules are linked by O—-H...O and N—H...O hydrogen bonds, forming chains along [010]. In addition, weak C—H...O, C—H...π and π–π interactions further link the structure into a three-dimensional network. The optimized structure was generated theoretically via a density functional theory (DFT) approach at the B3LYP/6–311 G++(d,p) basis level and the HOMO–LUMO behaviour was elucidated to determine the energy gap. The obtained values of 2.70 eV (experimental) and 2.80 eV (DFT) are desirable for optoelectronic applications. The intermolecular interactions were quantified and analysed using Hirshfeld surface analysis.

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