scholarly journals Crystal structure ofN-ethyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamide

2017 ◽  
Vol 73 (2) ◽  
pp. 291-295 ◽  
Author(s):  
Adriano Bof de Oliveira ◽  
Johannes Beck ◽  
Christian Landvogt ◽  
Renan Lira de Farias ◽  
Bárbara Regina Santos Feitoza
Keyword(s):  
Crystal Packing ◽  
Site Occupancy ◽  
Hirshfeld Surface ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Methyl Group ◽  
Compound C ◽  
The Mean ◽  
Graph Set ◽  
Independent Molecules

There are two crystallographically independent molecules in the asymmetric unit of the title compound, C13H17N3S, one of them being disordered over the methyl group [site-occupancy ratio = 0.705 (5):0.295 (5)]. The maximum r.m.s. deviations from the mean plane of the non-H atoms for the tetralone fragments amount to 0.4572 (17) and 0.4558 (15) Å. The N—N—C—N fragments are not planar and torsion angles are −9.4 (2) and 8.3 (2)°. In the crystal, the molecules are linked by weak N—H...S interactions into chains along [100] with graph-set motifC(4) and connected by weak N—H...S and C—H...S interactions, formingR21(10) rings. The Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H...H (64.20%), H...S (12.60%) and H...C (12.00%) interactions. The crystal packing resembles a herringbone arrangement when viewed along [001].

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.

scholarly journals 2-[(3S,3aS,5R,8S,8aS)-3,8-Dimethylhexahydro-1H,4H-3a,8a-epoxyazulen-5-yl]propan-2-ol

2014 ◽  
Vol 70 (7) ◽  
pp. o776-o777 ◽  
Author(s):  
Stacey Burrett ◽  
Dennis K. Taylor ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Packing ◽  
Minor Component ◽  
Membered Ring ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Oh Groups ◽  
Compound C ◽  
Independent Molecules ◽  
A Chain ◽  
Independent Chain

Four independent molecules (A–D) comprise the asymmetric unit of the title compound, C15H26O2, which differ only in the relative orientations of the terminal –C(Me)2OH groups [e.g.the range of Cmethylene—Cmethine—Cquaternary—Ohydroxytorsion angles is 52.7 (7)–57.1 (6)°, where the Cmethyleneatom is bound to an epoxide C atom]. The five-membered rings adopt envelope conformations, with the methylene C atom adjacent to the methine C atom being the flap atom in each case. In each molecule, the conformation of the seven-membered ring is a half-chair, with the Cmethylene—Cmethinebond, flanked by methylene C atoms, being the back of the chair. Supramolecular helical chains along thebaxis are found in the crystal packing, sustained by hydroxy–epoxide O—H...O hydrogen bonding. Molecules ofAself-associate into a chain as do those ofD. A third independent chain comprisingBandCmolecules is also formed. The studied crystal is a pseudo-merohedral twin (minor componentca21%).

scholarly journals Relative substituent orientation in the structure ofcis-3-chloro-1,3-dimethyl-N-(4-nitrophenyl)-2-oxocyclopentane-1-carboxamide

2014 ◽  
Vol 70 (9) ◽  
pp. 121-123
Author(s):  
Matthias Zeller ◽  
Jonas Warneke ◽  
Vladimir Azov
Keyword(s):  
Hydrogen Bond ◽  
Crystal Packing ◽  
Membered Ring ◽  
Amide Group ◽  
Aromatic Rings ◽  
Methyl Group ◽  
Compound C ◽  
The Mean ◽  
Graph Set ◽  
Intramolecular Hydrogen

The structure of the title compound, C14H15ClN2O4, prepared by reaction of a methacryloyl dimer with nitroaniline, was determined to establish the relative substituent orientation on the cyclopentanone ring. In agreement with an earlier proposed reaction mechanism, the amide group and the methyl group adjacent to the chloro substituent adopt equatorial positions and relativecisorientation, whereas the Cl substituent itself and the methyl group adjacent to the amide have axial orientations relative to the mean plane of the five-membered ring. The conformation of the molecule is stabilized by one classical N—H...O (2.18 Å) and one non-classical C—H...O (2.23 Å) hydrogen bond, each possessing anS(6) graph-set motif. The crystal packing is defined by several non-classical intramolecular hydrogen bonds, as well as by partial stacking of the aromatic rings.

scholarly journals Crystal structure and Hirshfeld surface analysis of 4-allyl-2-methoxy-6-nitrophenol

2020 ◽  
Vol 76 (3) ◽  
pp. 461-465
Author(s):  
Yassine El Ghallab ◽  
Sanae Derfoufi ◽  
El Mostafa Ketatni ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Compound C ◽  
Independent Molecules ◽  
Intramolecular Hydrogen

The asymmetric unit of the title compound, C10H11NO4, which was synthesized via nitration reaction of eugenol (4-allyl-2-methoxyphenol) with a mixture of nitric acid and sulfuric acid, consists of three independent molecules of similar geometry. Each molecule displays an intramolecular hydrogen bond involving the hydroxide and the nitro group forming an S(6) motif. The crystal cohesion is ensured by intermolecular C—H...O hydrogen bonds in addition to π–π stacking interactions between the aromatic rings [centroid–centroid distances = 3.6583 (17)–4.0624 (16) Å]. The Hirshfeld surface analysis and the two-dimensional fingerprint plots show that H...H (39.6%), O...H/H...O (37.7%), C...H/H...C (12.5%) and C...C (4%) are the most important contributors towards the crystal packing.

scholarly journals (Z)-2,3-Dichloro-1,4-bis(4-chlorophenyl)but-2-ene-1,4-dione

2014 ◽  
Vol 70 (8) ◽  
pp. o861-o862 ◽  
Author(s):  
Ram K. Tittal ◽  
Satish Kumar ◽  
R. N. Ram
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Crystal Packing ◽  
The Other ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Compound C ◽  
Centroid Distance ◽  
Independent Molecules

The title compound, C16H8Cl4O2, crystallizes with two independent molecules in the asymmetric unit. Both molecules have aZconformation around the central double bond and they show significantly different C—C—C—O torsion angles between the aromatic ring and the carbonyl group [30.1 (7) and 3.9 (7)° in one molecule and 23.5 (7) and 9.3 (8)° in the other]. The crystal packing shows short halogen Cl...O [3.003 (5) and 3.246 (4) Å] and Cl...Cl [3.452 (2) Å] contacts and aromatic C—H...Cl and C—H...O interactions link the molecules, resulting in chains propogating along [100]. The crystal structure also features π–π stacking interactions between aromatic units of the two independent molecules, with a centroid–centroid distance of 3.9264 (6) Å.

scholarly journals 3-Bromo-6-nitro-1-(prop-2-en-1-yl)-1H-indazole

IUCrData ◽  
2018 ◽  
Vol 3 (1) ◽  
Author(s):  
Mohamed Mokhtar Mohamed Abdelahi ◽  
Youness El Bakri ◽  
Mohammed Benchidmi ◽  
El Mokhtar Essassi ◽  
Joel T. Mague
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Crystal Packing ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Compound C ◽  
Π Stacking ◽  
Two Component ◽  
Independent Molecules

The asymmetric unit of the title compound, C10H8BrN3O2, contains two independent molecules differing primarily in the orientations of the allyl substituents [N—C—C=C torsion angles = −125.4 (16) and 116.0 (16)°]. The crystal packing involves slipped π–π stacking of indazole units, together with weak C—H...O and C—H...Br hydrogen bonds. The crystal studied was refined as a two-component twin.

scholarly journals 4-(3-Fluoro-4-methylanilino)-2-methylidene-4-oxobutanoic acid

2013 ◽  
Vol 69 (12) ◽  
pp. o1752-o1752 ◽  
Author(s):  
Prakash S. Nayak ◽  
B. Narayana ◽  
Jerry P. Jasinski ◽  
H. S. Yathirajan ◽  
Manpreet Kaur
Keyword(s):  
Hydrogen Bonds ◽  
Acid Group ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Oxobutanoic Acid ◽  
The Mean ◽  
Graph Set ◽  
Independent Molecules

The title compound, C12H12FNO3, crystallizes with two independent molecules (AandB) in the asymmetric unit. The dihedral angle between the mean planes of the 3-fluoro-4-methylphenyl ring and the oxoamine group is 25.7 (7)° in moleculeAand 71.3 (7)° in moleculeB, while the mean plane of the 2-methylidene-4-oxobutanoic acid group is twisted by 76.2 (1)° from that of the oxoamine group in moleculeAand by 76.2 (4)° in moleculeB. In the crystal, N—H...O and O—H...O hydrogen bonds [the latter forming anR22(8) graph-set motif] link the molecules into a two-dimensional network parallel to theacplane.

scholarly journals Ethyl 5-oxo-4-phenyl-5,6-dihydro-4H-1,3,4-oxadiazine-2-carboxylate

2014 ◽  
Vol 70 (6) ◽  
pp. o661-o661
Author(s):  
K. Shubakara ◽  
Chandra ◽  
N. Srikantamurthy ◽  
M. Mahendra ◽  
K. B. Umesha
Keyword(s):  
Hydrogen Bonds ◽  
Title Compound ◽  
Phenyl Ring ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Axis Direction ◽  
Compound C ◽  
The Mean ◽  
Independent Molecules

The asymmetric unit of title compound, C12H12N2O4, consists of two independent molecules. In each molecule, the oxadiazine ring has a flattened envelope conformation with the methylene C atom as the flap atom, and the ethoxycarbonyl unit is in asyn-periplanarconformation with respect to the oxadiazine ring as indicated by O—C—C=O torsion angles of 1.9 (4) and 2.5 (4)°. The dihedral angles between the mean plane of the oxadiazine ring and the phenyl ring are 80.07 (13) and 42.98 (14)°. In the crystal, molecules are linked by C—H...O hydrogen bonds and stacked in a double-column along thea-axis direction.

scholarly journals Crystal structure and Hirshfeld surface analysis of N-(5-iodo-4-phenylthiazol-2-yl)acetamide

2019 ◽  
Vol 75 (6) ◽  
pp. 717-720
Author(s):  
Angel D. Herrera-España ◽  
Jesús Aguilera-González ◽  
Gonzalo J. Mena-Rejón ◽  
Simón Hernández-Ortega ◽  
David Cáceres-Castillo
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Compound C ◽  
Dimensional Network ◽  
Independent Molecules

Two crystallographically independent molecules (A and B) are present in the asymmetric unit of the title compound, C11H9IN2OS, which differ mainly in the dihedral angle between the phenyl and thiazole rings [38.94 (16) and 32.12 (15)°, respectively]. In the crystal, the molecules form ...A...B...A...B... chains along the [001] and [010] directions through moderate N—H...O hydrogen bonds and C—H...π interactions, respectively. The overall three-dimensional network is formed by I...I and I...S interactions. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H...C/C...H (26.2%), H...H (20.9%), H...I/I...H (19.4%) and H...O/O...H (6.8%) interactions.

scholarly journals Crystal structure and Hirshfeld surface analysis of (4Z)-1-butyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

2018 ◽  
Vol 74 (11) ◽  
pp. 1669-1673 ◽  
Author(s):  
Karim Chkirate ◽  
Nada Kheira Sebbar ◽  
Tuncer Hökelek ◽  
Damodaran Krishnan ◽  
Joel T. Mague ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Independent Molecules

The asymmetric unit of the title compound, C16H20N2O2, consists of two independent molecules differing slightly in the conformations of the seven-membered rings and the butyl substituents, where the benzene rings are oriented at a dihedral angle of 34.56 (3)°. In the crystal, pairwise intermolecular C—H...O and complementary intramolecular C—H...O hydrogen bonds form twisted strips extending parallel to (012). These strips are connected into layers parallel to (111) by additional intermolecular C—H...O hydrogen bonds. The layers are further joined by C—H...π interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (65.5%), H...C/C...H (16.0%) and H...O/O...H (15.8%) interactions.

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