scholarly journals 5-Amino-5′-bromo-6-(4-methylbenzoyl)-8-nitro-2,3-dihydro-1H-spiro[imidazo[1,2-a]pyridine-7,3′-indolin]-2′-one including an unknown solvate

2014 ◽  
Vol 70 (7) ◽  
pp. o816-o817
Author(s):  
R. A. Nagalakshmi ◽  
J. Suresh ◽  
S. Sivakumar ◽  
R. Ranjith Kumar ◽  
P. L. Nilantha Lakshman
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Packing ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Imidazole Ring ◽  
Small Region ◽  
Boat Conformation ◽  
Acta Cryst ◽  
Compound C ◽  
Dimensional Crystal

In the title compound, C22H18BrN5O4, the central six-membered ring, derived from 1,4-dihydropyridine, adopts a distorted boat conformation with a puckering amplitude of 0.197 (3) Å, the imidazole ring adopts a twisted conformation with a puckering amplitude of 0.113 (3) Å, and the oxindole moiety is planar with an r.m.s. deviation of 0.0125 Å. Two intramolecular N—H...O hydrogen bonds are formed, each closing anS(6) loop. In the crystal, strong N—H...O hydrogen bonds lead to the formation of zigzag chains along thecaxis. These are consolidated in the three-dimensional crystal packing by weak N—H...O hydrogen bonding, as well as by C—H...O, C—H...Br and C—H...π interactions. A small region of electron density well removed from the main molecule was removed with the SQUEEZE procedure inPLATON[Spek (2009).Acta Cryst. D65, 148–155] following unsuccessful attempts to model it as a plausible solvent molecule. The unit-cell characteristics do not take into account this feature of the structure.

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 Crystal structure of ethyl 2-phenyl-4-(prop-2-yn-1-yloxy)-5,6,7,8-tetrahydropyrido[4′,3′:4,5]thieno[2,3-d]pyrimidine-7-carboxylate

2015 ◽  
Vol 71 (11) ◽  
pp. o836-o837
Author(s):  
Mehmet Akkurt ◽  
Victoria A. Smolenski ◽  
Shaaban K. Mohamed ◽  
Jerry P. Jasinski ◽  
Essam K Ahmed ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Phenyl Ring ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Pyrimidine Ring ◽  
Ring System ◽  
Compound C ◽  
Dimensional Crystal

In the title compound, C21H19N3O3S, the 5,6,7,8-tetrahydropyridine ring adopts a half-chair conformation. The fused-thieno[2,3-d]pyrimidine ring system is essentially planar (r.m.s. deviation = 0.001 Å) and forms a dihedral angle of 2.66 (6)° with the attached phenyl ring. The three-dimensional crystal packing is stabilized by C—H...O and C—H...N hydrogen bonds and C—H...π interactions.

scholarly journals Ethyl 2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetate

IUCrData ◽  
2016 ◽  
Vol 1 (4) ◽  
Author(s):  
Yassine Hakmaoui ◽  
El Mostapha Rakib ◽  
Souad Mojahidi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Imidazole Ring ◽  
Compound C ◽  
Dimensional Network ◽  
The Mean ◽  
Packing Arrangement ◽  
The Stability

In the title compound, C8H11N3O4, the imidazole ring and the nitro group are nearly coplanar, with the largest deviation from the mean plane being 0.119 (2) Å. The mean plane through the acetate group is approximately perpendicular to the imidazole ring, subtending a dihedral angle of 75.71 (13)°. In the crystal, molecules are linked by weak C—H...O and very weak C—H...N hydrogen bonds, forming a three-dimensional network. There is also a weak C—H...π(imidazole) interaction, which contributes to the stability of the crystal packing arrangement.

scholarly journals Crystal structure and Hirshfeld surface analysis of (2Z)-N,N-dimethyl-2-(pentafluorophenyl)-2-(2-phenylhydrazin-1-ylidene)acetamide

2021 ◽  
Vol 77 (8) ◽  
pp. 829-833
Author(s):  
Zeliha Atioğlu ◽  
Mehmet Akkurt ◽  
Namiq Q. Shikhaliyev ◽  
Ulviyya F. Askerova ◽  
Aytan A. Niyazova ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Aromatic Rings ◽  
Acta Cryst ◽  
Compound C ◽  
Dimensional Network

In the title compound, C16H12F5N3O, the dihedral angle between the aromatic rings is 31.84 (8)°. In the crystal, the molecules are linked into dimers possessing crystallographic twofold symmetry by pairwise N—H...O hydrogen bonds and weak C—H...O hydrogen bonds and aromatic π–π stacking interactions link the dimers into a three-dimensional network. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from F...H/H...F (41.1%), H...H (21.8%), C...H/H...C (9.7%) C...C (7.1%) and O...H/H...O (7.1%) contacts. The contribution of some disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015). Acta Cryst. C71, 9–18] in PLATON. The solvent contribution was not included in the reported molecular weight and density.

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 1-Allyl-3′-phenyl-6′H-spiro[indoline-3,4′-isoxazolo[4′,5′:5,6]pyrido[2,3-d]pyrimidine]-2,5′,7′(8′H,9′H)-trione dimethyl sulfoxide monosolvate

IUCrData ◽  
2017 ◽  
Vol 2 (1) ◽  
Author(s):  
P. Seethalakshmi ◽  
C. Palanivel
Keyword(s):  
Hydrogen Bonds ◽  
Dimethyl Sulfoxide ◽  
Phenyl Ring ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Pyrimidine Ring ◽  
Ring System ◽  
Dimensional Structure ◽  
Boat Conformation ◽  
Compound C

In the title solvated compound, C24H17N5O4·C2H6OS, the solvent molecule, dimethyl sulfoxide, is linked to the title molecule by an N—H...O hydrogen bond. The pyridine ring adopts a twist-boat conformation. The isoxazole ring is inclined to the indoline ring system, the pyrimidine ring, and the phenyl ring by 82.31 (7), 10.41 (8) and 53.77 (10)°, respectively. There is an intramolecular C—H...π interaction present involving the phenyl ring and the indoline ring system. In the crystal, molecules are connected by two pairs of N—H...O hydrogen bonds, forming chains along theb-axis direction, and enclosingR22(8) andR22(14) ring motifs. The chains are linked by C—H...O and C—H...N hydrogen bonds and offset π–π interactions, between the pyrimidine and isoxazole rings of inversion-related molecules [centroid–centroid distance = 3.7140 (9) Å], forming a three-dimensional structure.

scholarly journals 5-Acetamido-1H-pyrazole-4-carboxamide monohydrate

IUCrData ◽  
2016 ◽  
Vol 1 (6) ◽  
Author(s):  
Lhoussaine El Ghayati ◽  
Youssef Ramli ◽  
El Mokhtar Essassi ◽  
Mohamed Labd Taha ◽  
Joel T. Mague
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Water Molecules ◽  
Large Network ◽  
Asymmetric Unit ◽  
Amino Groups ◽  
Compound C ◽  
Independent Molecules ◽  
Dimensional Crystal

There are two independent molecules of the title carboxamide compound, C6H8N4O2·H2O, as well as two independent water molecules in the asymmetric unit. The two independent carboxamide molecules differ primarily in the relative orientations of the peripheral methyl and amino groups. Intramolecular N—H...O hydrogen bonds assist in determining the orientations of the acetamido substituents. The three-dimensional crystal packing is directed by a large network of O—H...O, N—H...O, C—H...O and C—H...N hydrogen bonds.

scholarly journals Crystal structure and Hirshfeld surface analysis of (E)-6-(4-hydroxy-3-methoxystyryl)-4,5-dihydropyridazin-3(2H)-one

2019 ◽  
Vol 75 (11) ◽  
pp. 1734-1737 ◽  
Author(s):  
Said Daoui ◽  
Cemile Baydere ◽  
Fouad El Kalai ◽  
Rafik Saddik ◽  
Necmi Dege ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Boat Conformation ◽  
Stacking Interactions ◽  
Compound C ◽  
Dimensional Network

In the title compound, C13H14N2O3, the dihydropyridazine ring (r.m.s. deviation = 0.166 Å) has a screw-boat conformation. The dihedral angle between its mean plane and the benzene ring is 0.77 (12)°. In the crystal, intermolecular O—H...O hydrogen bonds generate C(5) chains and N—H...O hydrogen bonds produce R 2 2(8) motifs. These types of interactions lead to the formation of layers parallel to (12\overline{1}). The three-dimensional network is achieved by C—H...O interactions, including R 2 4(8) motifs. Intermolecular interactions were additionally investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots. The most significant contributions to the crystal packing are by H...H (43.3%), H...C/C...H (19.3%), H...O/H...O (22.6%), C...N/N...C (3.0%) and H...N/N...H (5.8%) contacts. C—H...π interactions and aromatic π–π stacking interactions are not observed.

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 Crystal structure ofL-tryptophan–fumaric acid–water (1/1/1)

2015 ◽  
Vol 71 (9) ◽  
pp. o661-o662 ◽  
Author(s):  
M. Lydia Caroline ◽  
S. Kumaresan ◽  
P. G. Aravindan ◽  
M. Peer Mohamed ◽  
G. Mani
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Fumaric Acid ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Acid Molecule ◽  
Water Solvent ◽  
Compound C ◽  
Tryptophan Molecule

In the title compound, C11H12N2O2·C4H4O4·H2O, the L-tryptophan molecule crystallized as a zwitterion, together with a neutral fumaric acid molecule and a water solvent molecule. In the crystal, the three components are linked by a series of N—H...O, O—H...O and C—H...O hydrogen bonds, forming slabs lying parallel to (001). The slabs are connected by O—H...O hydrogen bonds, involving inversion-related fumaric acid groups, leading to the formation of a three-dimensional structure.

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