scholarly journals 2-[(E)-1,1-Dioxo-2-(2,4,5-trifluorobenzyl)-3,4-dihydro-2H-1,2-benzothiazin-4-ylidene]acetic acid

2014 ◽  
Vol 70 (7) ◽  
pp. o775-o775
Author(s):  
Shaojuan Zhu ◽  
Shagufta Parveen ◽  
Changjin Zhu
Keyword(s):  
Hydrogen Bonding ◽  
Acetic Acid ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Chair Conformation ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Thiazine Ring ◽  
Graph Set

In the asymmetric unit of the title compound, C17H12F3NO4S, there are two conformationally similar molecules in which the heterocyclic thiazine ring adopts a half-chair conformation, with the dihedral angle between the two benzene rings being 24.84 (8) and 37.42 (8)°. In the crystal, the molecules form dimers through cyclic carboxylic acid O—H...O hydrogen-bonding associations [graph setR22(8)] and are extended into chains along [101] through weak C—H...Osulfinylhydrogen bonds [graph setR22(14)]..

scholarly journals 2-[(Z)-1,1-Dioxo-2-(2,4,5-trifluorobenzyl)-3,4-dihydro-2H-1,2-benzothiazin-4-ylidene]acetic acid

2014 ◽  
Vol 70 (6) ◽  
pp. o627-o627 ◽  
Author(s):  
Shagufta Parveen ◽  
Saghir Hussain ◽  
Shaojuan Zhu ◽  
Xin Hao ◽  
Changjin Zhu
Keyword(s):  
Hydrogen Bond ◽  
Acetic Acid ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Chair Conformation ◽  
Compound C ◽  
Benzene Rings ◽  
Thiazine Ring ◽  
Adjacent Molecule ◽  
Aromatic Hydrogen

In the title compound, C17H12F3NO4S, the heterocyclic thiazine ring adopts a half-chair conformation and the dihedral angle between the benzene rings is 43.28 (9)°. The α,β-unsaturated C=C group is inclined at an angle of 21.0 (3)° to the benzene ring of the benzothiazine moiety. In the crystal, inversion dimers linked by pairs of carboxylic acid O—H...O hydrogen bonds generateR22(8) loops. Each of the F atoms accepts a Ca—H...F (a = aromatic) hydrogen bond from an adjacent molecule, resulting in (001) sheets.

scholarly journals 1-(Cycloheptylidene)thiosemicarbazide

IUCrData ◽  
2019 ◽  
Vol 4 (8) ◽  
Author(s):  
Mulveer Singh ◽  
Sumati Anthal ◽  
Sandeep S. Sankpal ◽  
Madhukar B. Deshmukh ◽  
Rajni Kant
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Chair Conformation ◽  
Asymmetric Unit ◽  
Compound C ◽  
Graph Set ◽  
Independent Molecules

The asymmetric unit of the title compound, C8H15N3S, contains two independent molecules. In both molecules, the seven-membered cycloheptane ring adopts a chair conformation. An intramolecular N—H...N hydrogen bond is observed in both molecules, forming S(5) graph-set motifs. In the crystal, the two independent molecules are connected through N—H...S hydrogen bonds, forming dimers which are in turn further connected by N—H...S hydrogen bonds into chains along [010].

scholarly journals Polymorphism of 2-(5-benzyl-6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)acetic acid with two monoclinic modifications: crystal structures and Hirshfeld surface analyses

2020 ◽  
Vol 76 (3) ◽  
pp. 432-437
Author(s):  
Said Daoui ◽  
Cemile Baydere ◽  
Tarik Chelfi ◽  
Fouad El Kalai ◽  
Necmi Dege ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Acetic Acid ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Hirshfeld Surface ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Monoclinic System ◽  
Compound C ◽  
Ring Motif

Two polymorphs of the title compound, C19H16N2O3, were obtained from ethanolic (polymorph I) and methanolic solutions (polymorph II), respectively. Both polymorphs crystallize in the monoclinic system with four formula units per cell and a complete molecule in the asymmetric unit. The main difference between the molecules of (I) and (II) is the reversed position of the hydroxy group of the carboxylic function. All other conformational features are found to be similar in the two molecules. The different orientation of the OH group results in different hydrogen-bonding schemes in the crystal structures of (I) and (II). Whereas in (I) intermolecular O—H...O hydrogen bonds with the pyridazinone carbonyl O atom as acceptor generate chains with a C(7) motif extending parallel to the b-axis direction, in the crystal of (II) pairs of inversion-related O—H...O hydrogen bonds with an R 2 2(8) ring motif between two carboxylic functions are found. The intermolecular interactions in both crystal structures were analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots.

scholarly journals 2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo[4,3-c][1,2]benzothiazin-2-yl)acetic acid

2012 ◽  
Vol 68 (6) ◽  
pp. o1970-o1971 ◽  
Author(s):  
Sana Aslam ◽  
Hamid Latif Siddiqui ◽  
Matloob Ahmad ◽  
Muhammad Zia-ur-Rehman ◽  
Masood Parvez
Keyword(s):  
Crystal Structure ◽  
Acetic Acid ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Pyrazole Ring ◽  
Chair Conformation ◽  
Thiazine Ring ◽  
The Mean ◽  
Graph Set ◽  
Title Molecule

In the title molecule, C13H13N3O4S, the heterocyclic thiazine ring adopts a half-chair conformation in which the S and an adjacent C atom are displaced by 0.919 (3) and 0.300 (4) Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The mean planes of the benzene and pyrazole rings are inclined at a dihedral angle of 18.32 (12)° with respect to each other. The acetate group is oriented at 80.75 (8)° with respect to the pyrazole ring. The crystal structure is stabilized by O—H...N and C—H...O hydrogen bonds, resulting in fused eight- and seven-membered rings with R 2 2(8) and R 2 2(7) graph-set motifs, respectively.

scholarly journals 2-Chloro-8,8-dimethyl-8,9-dihydro-7H-chromeno[2,3-b]quinoline-10,12-dione

2013 ◽  
Vol 69 (2) ◽  
pp. o253-o253
Author(s):  
Thothadri Srinivasan ◽  
Panneerselvam Yuvaraj ◽  
Boreddy S. R. Reddy ◽  
Devadasan Velmurugan
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Chair Conformation ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Pyran Ring ◽  
Π Interactions ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules

The asymmetric unit of the title compound, C18H14ClNO3, contains two independent molecules (AandB). In both molecules, the cyclohexanone ring has a chair conformation. The dihedral angles between the pyran ring and the pyridine and chlorophenyl rings are 2.13 (9) and 2.19 (9)°, respectively, inA, and 0.82 (9) and 1.93 (9)°, respectively, inB. The carbonyl O atoms deviate from the pyran and benzene rings to which they are attached by −0.092 (2) and 0.064 (2) Å, respectively, inA, and by −0.080 (2) and −0.063 (2) Å, respectively, inB. In the crystal, theAmolecules are linkedviaC—H...O hydrogen bonds, forming double-stranded chains along [100]. They lie parallel to the double-stranded chains formed by theBmolecules, which are also linkedviaC—H...O hydrogen bonds. The chains stack up thecaxis in an –A–A–B–B–A–A– manner, with a number of π–π interactions involvingAandBmolecules; the centroid–centroid distances vary from 3.4862 (11) to 3.6848 (11) Å

scholarly journals cis-2-(4-Methoxyphenyl)-4-methyl-1,2-dihydronaphthalen-1-ol

2014 ◽  
Vol 70 (5) ◽  
pp. o546-o546
Author(s):  
Alan J. Lough ◽  
Mohammed-Abdul Raheem ◽  
William Tam
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
X Ray ◽  
Compound C ◽  
Benzene Rings ◽  
Graph Set ◽  
Independent Molecules

The stereochemistry and regiochemistry of the title compound, C18H18O2, were determined by the X-ray analysis. There are two independent molecules in the asymmetric unit in which the dihedral angles between the benzene rings are 88.31 (4) and 86.27 (4)°. The cyclohexene rings are in half-chair conformations. In the crystal, O—H...O hydrogen bonds link alternating types of molecules into chains along [010] with graph-setC22(4).

scholarly journals 5-Chloro-5′′-(4-chlorobenzylidene)-4′-(4-chlorophenyl)-1′,1′′-dimethyldispiro[indoline-3,2′-pyrrolidine-3′,3′′-piperidine]-2,4′′-dione

2014 ◽  
Vol 70 (3) ◽  
pp. o379-o380 ◽  
Author(s):  
I. S. Ahmed Farag ◽  
Adel S. Girgis ◽  
A. A. Ramadan ◽  
A. M. Moustafa ◽  
Ahmed F. Mabied
Keyword(s):  
Hydrogen Bonds ◽  
Chair Conformation ◽  
The Other ◽  
Piperidine Ring ◽  
Dihedral Angles ◽  
Pyrrolidine Ring ◽  
Compound C ◽  
Benzene Rings ◽  
Ribbon Structure ◽  
Graph Set

The racemic title compound, C30H26Cl3N3O2, comprises two spiro links, the first connecting the piperidine and pyrrolidine rings and the other connecting the indole and pyrrolidine rings. The piperidine ring adopts a half-chair conformation, while the pyrrolidine ring has an envelope conformation with the unsubstituted C atom as the flap. The dihedral angles between the twop-Cl-substituted benzene rings and the indole ring are 33.13 (14) and 54.11 (14)°. In the crystal, molecules form inversion dimers through pairs of N—H...O hydrogen bonds [graph setR22(8)]. Aromatic C—H...O hydrogen bonds extend these dimers into a ribbon structure, enclosingR22(14) ring motifs, along thea-axis direction.

scholarly journals Crystal structure of (1RS,21SR,22RS,24SR)-28-oxo-24-propyl-8,11,14-trioxa-24,27-diazapentacyclo[19.5.1.122,26.02,7.015,20]octacosa-2,4,6,15(20),16,18-hexaene acetic acid monosolvate

2016 ◽  
Vol 72 (6) ◽  
pp. 829-832 ◽  
Author(s):  
Truong Hong Hieu ◽  
Le Tuan Anh ◽  
Anatoly T. Soldatenkov ◽  
Nguyen Van Tuyen ◽  
Victor N. Khrustalev
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Acetic Acid ◽  
Ammonium Acetate ◽  
Solvent Molecule ◽  
Chair Conformation ◽  
Boat Conformation ◽  
Compound C ◽  
Benzene Rings

The title compound, C26H32N2O4(M)·C2H4O2, (I), is the product of the Petrenko–Kritchenko condensation ofN-propylpiperidinone with 1,5-bis(2-formylphenoxy)-3-oxapentane and ammonium acetate. InM, the aza-14-crown-3-ether ring adopts a bowl conformation, with the configuration of the C—O—C—C —O—C—C—O—C polyether chain beingt–g(−)–t–t–g(+)–t(t=trans, 180°;g=gauche, ±60°). The dihedral angle between the planes of the benzene rings fused to the aza-14-crown-4-ether moiety is 62.75 (5)°. The central piperidinone ring has a boat conformation, whereas the terminal piperidinone ring adopts a chair conformation. The boat conformation of the central piperidinone ring is supported by the bifurcated intramolecular N—H...O hydrogen bond. In the crystal, each solvent molecule is linked to moleculeM viastrong O—H...N hydrogen bonding, forming hydrogen-bonded pairs of molecules, which further interact through weak C—H...O hydrogen bonds, forming layers parallel to theacplane.

scholarly journals Crystal structure of febuxostat–acetic acid (1/1)

2015 ◽  
Vol 71 (5) ◽  
pp. o295-o296 ◽  
Author(s):  
Min Wu ◽  
Xiu-Rong Hu ◽  
Jian-Ming Gu ◽  
Gu-Ping Tang
Keyword(s):  
Crystal Structure ◽  
Acetic Acid ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Thiazole Ring ◽  
Acid Molecule ◽  
Asymmetric Unit ◽  
Benzene Rings ◽  
Supramolecular Chains

The asymmetric unit of the title compound [systematic name: 2-(3-cyano-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid–acetic acid (1/1)], C16H16N2O3S·CH3COOH, contains a febuxostat molecule and an acetic acid molecule. In the febuxostat molecule, the thiazole ring is nearly coplanar with the benzene ring [dihedral angle = 3.24 (2)°]. In the crystal, the febuxostat and acetic acid molecules are linked by O—H...O, O—H...N hydrogen bonds and weak C—H...O hydrogen bonds, forming supramolecular chains propagating along theb-axis direction. π–π stacking is observed between nearly parallel thiazole and benzene rings of adjacent molecules; the centroid-to-centroid distances are 3.8064 (17) and 3.9296 (17) Å.

scholarly journals 4-[(4-Bromophenyl)amino]-2-methylidene-4-oxobutanoic acid

2014 ◽  
Vol 70 (7) ◽  
pp. o779-o780
Author(s):  
B. Narayana ◽  
Prakash S. Nayak ◽  
Balladka K. Sarojini ◽  
Jerry P. Jasinski
Keyword(s):  
Hydrogen Bonds ◽  
Amide Group ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Carboxylic Acid Groups ◽  
Compound C ◽  
Oxobutanoic Acid ◽  
The Mean ◽  
Graph Set ◽  
Independent Molecules

In the title compound, C11H10BrNO3, two independent molecules (AandB) crystallize in the asymmetric unit. The dihedral angles between the mean planes of the 4-bromophenyl ring and amide group are 24.8 (7) in moleculeAand 77.1 (6)° in moleculeB. The mean plane of the methylidene group is further inclined by 75.6 (4) in moleculeAand 72.5 (6)° in moleculeBfrom that of the amide group. In the crystal, N—H...O hydrogen bonds formed by amide groups and O—H...O hydrogen bonds formed by carboxylic acid groups are observed and supported additionally by weak C—H...O interactions between the methylidene and amide groups. Together, these link the molecules into chains of dimers along [110] and formR22(8) graph-set motifs.

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