scholarly journals Crystal structure, Hirshfeld surface and photophysical analysis of 2-nitro-3-phenyl-9H-carbazole

2021 ◽  
Vol 77 (9) ◽  
Author(s):  
Neetu Singh ◽  
Ga Hee Noh ◽  
Hyoung-Ryun Park ◽  
Junseong Lee
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Major Product ◽  
Hirshfeld Surface ◽  
Asymmetric Unit ◽  
X Ray ◽  
Compound C ◽  
Crystallographic Study ◽  
Independent Molecules

The title compound, C18H12N2O2, was synthesized from a dinitrobiphenylbenzene derivative using a novel modification of the Cadogan reaction. The reaction has several possible ring-closed products and the title compound was separated as the major product. The X-ray crystallographic study revealed that the carbazole compound crystallizes in the monoclinic P\overline{1} space group and possesses a single closed Cadogan ring. There are two independent molecules in the asymmetric unit. In the crystal, the molecules are linked by N—H...O hydrogen bonding.

3-n-Butyl-2-methoxy-1-benzothieno[3,2-d]pyrimidin-4(3H)-one

2006 ◽  
Vol 62 (4) ◽  
pp. o1319-o1320 ◽  
Author(s):  
Min-Hui Cao ◽  
Sheng-Zhen Xu ◽  
Yang-Gen Hu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Benzene Ring ◽  
Title Compound ◽  
Thiophene Ring ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Π Stacking ◽  
Independent Molecules

The title compound, C15H16N2O2S, contains a five-membered thiophene ring fused to a benzene ring and a substituted pyrimidinone ring. All three rings in each of the independent molecules of the asymmetric unit lie in approximately the same plane. The crystal structure is stabilized by intermolecular C—H...O hydrogen bonding and π–π stacking interactions.

scholarly journals (3aS,4R,5R,6S,7aR)-4,5-Dibromo-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one: crystal structure and Hirshfeld surface analysis

2021 ◽  
Vol 77 (5) ◽  
pp. 466-472
Author(s):  
Dmitriy F. Mertsalov ◽  
Kseniia A. Alekseeva ◽  
Magrycheva S. Daria ◽  
Maxim E. Cheshigin ◽  
Sevim Türktekin Çelikesir ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules ◽  
Molecular Layers

The asymmetric unit of the title compound, C15H12Br2F3NO2, consists of two crystallographically independent molecules. In both molecules, the pyrrolidine and tetrahydrofuran rings adopt an envelope conformation. In the crystal, molecule pairs generate centrosymmetric rings with R 2 2(8) motifs linked by C—H...O hydrogen bonds. These pairs of molecules form a tetrameric supramolecular motif, leading to molecular layers parallel to the (100) plane by C—H...π and C—Br...π interactions. Interlayer van der Waals and interhalogen interactions stabilize molecular packing. The F atoms of the CF3 groups of both molecules are disordered over two sets of sites with refined site occupancies of 0.60 (3)/0.40 (3) and 0.640 (15)/0.360 (15). The most important contributions to the surface contacts of both molecules are from H...H (23.8 and 22.4%), Br...H/H...Br (18.3 and 12.3%), O...H/H...O (14.3 and 9.7%) and F...H/H...F (10.4 and 19.1%) interactions, as concluded from a Hirshfeld surface analysis.

scholarly journals Crystal structure, DFT calculations and Hirshfeld surface analysis of 3-(4-methylphenyl)-6-nitro-1H-indazole

2018 ◽  
Vol 74 (12) ◽  
pp. 1857-1861 ◽  
Author(s):  
Ali Ben-Yahia ◽  
Youness El Bakri ◽  
Chin-Hung Lai ◽  
El Mokhtar Essassi ◽  
Joel T. Mague
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dft Calculations ◽  
Surface Analysis ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules

The asymmetric unit of the title compound, C14H11N3O3, consists of two independent molecules having very similar conformations in which the indazole moieties are planar. The independent molecules are distinguished by small differences in the rotational orientations of the nitro groups. In the crystal, N—H...O and C—H...O hydrogen bonds form zigzag chains along the b-axis direction. Additional C—H...O hydrogen bonds link the chains into layers parallel to (10\overline{1}). These are connected by slipped π-stacking and C—H...π(ring) interactions.

scholarly journals 5-Amino-1-(2′,3′-O-isopropylidene-D-ribityl)-1H-imidazole-4-carboxamide: a crystal structure withZ′ = 4

2017 ◽  
Vol 73 (2) ◽  
pp. 183-187 ◽  
Author(s):  
Vincenzo Piccialli ◽  
Nicola Borbone ◽  
Giorgia Oliviero ◽  
Gennaro Piccialli ◽  
Stefano D'Errico ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Monoclinic Space Group ◽  
Intermolecular Hydrogen Bonding ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules ◽  
Intramolecular Hydrogen ◽  
Similar Conformation

The title compound, C12H20N4O5, crystallizes in the monoclinic space groupP21, with four crystallographically independent molecules in the asymmetric unit. The four molecules have a very similar conformation that is basically determined by the formation of two intramolecular hydrogen bonds between the amino NH2donors and the carbonyl and ring O-atom acceptors, forming, respectively,R(6) andR(7) ring motifs.. In the crystal, intermolecular hydrogen bonding leads to the formation ofR22(10) ring patterns, involving one amide CONH2donor and an imidazole N-atom acceptor. The cluster of the four independent molecules has approximate non-crystallographicC2point symmetry. The structural analysis also shows that during the synthesis of the title compound, the reductive cleavage of the D-ribose ring of the inosine precursor proceeds stereoselectively, with retention of configuration.

scholarly journals Crystal structure of 1-{1-[2-(phenylselanyl)phenyl]-1H-1,2,3-triazol-4-yl}cyclohexan-1-ol

2015 ◽  
Vol 71 (3) ◽  
pp. o200-o201 ◽  
Author(s):  
Leandro R. S. Camargo ◽  
Julio Zukerman-Schpector ◽  
Anna M. Deobald ◽  
Antonio L. Braga ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Benzene Ring ◽  
Title Compound ◽  
Triazole Ring ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules ◽  
Supramolecular Chains

Two independent molecules,AandB, comprise the asymmetric unit of the title compound, C20H21N3OSe. While the benzene ring directly bound to the central triazole ring is inclined to the same extent in both molecules [dihedral angles = 40.41 (12) (moleculeA) and 44.14 (12)° (B)], greater differences are apparent in the dihedral angles between the Se-bound rings,i.e.74.28 (12) (moleculeA) and 89.91 (11)° (B). Close intramolecular Se...N interactions of 2.9311 (18) (moleculeA) and 2.9482 (18) Å (B) are noted. In the crystal, supramolecular chains along theaaxis are formedviaO—H...N hydrogen bonding. These are connected into layersviaC—H...O and C—H...N interactions; these stack along (01-1) without directional intermolecular interactions between them.

scholarly journals Crystal structure and Hirshfeld surface analysis of (Z)-3-methyl-4-(thiophen-2-ylmethylidene)isoxazol-5(4H)-one

2021 ◽  
Vol 77 (4) ◽  
pp. 378-382
Author(s):  
Rima Laroum ◽  
Assia Benouatas ◽  
Noudjoud Hamdouni ◽  
Wissame Zemamouche ◽  
Ali Boudjada ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Asymmetric Unit ◽  
Compound C ◽  
Hirshfeld Surfaces ◽  
Independent Molecules

The title compound, C9H7NO2S crystallizes with two independent molecules (A and B) in the asymmetric unit with Z = 8. Both molecules are almost planar with a dihedral angle between the isoxazole and thiophen rings of 3.67 (2)° in molecule A and 10.00 (1) ° in molecule B. The packing of molecules A and B is of an ABAB... type along the b-axis direction, the configuration about the C=C bond is Z. In the crystal, the presence of C—H...O, C—H... N and π–π interactions [centroid–centroid distances of 3.701 (2) and 3.766 (2) Å] link the molecules into a three-dimensional architecture. An analysis of Hirshfeld surfaces shows the importance of C—H...O and C—H...N hydrogen bonds in the packing mechanism of the crystalline structure.

scholarly journals A new monoclinic polymorph ofN-(3-methylphenyl)ethoxycarbothioamide: crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (12) ◽  
pp. 1889-1897 ◽  
Author(s):  
Mukesh M. Jotani ◽  
Chien Ing Yeo ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Hirshfeld Surface ◽  
Dihedral Angles ◽  
Asymmetric Unit ◽  
Compound C ◽  
Hirshfeld Surfaces ◽  
Centroid Distance ◽  
Independent Molecules ◽  
Dimeric Aggregates

The title compound, C10H13NOS, is a second monoclinic polymorph (space groupP21/c,Z′ = 2) of the previously reportedC2/c(Z= 1) polymorph [Tadbuppa & Tiekink (2005).Z. Kristallogr. New Cryst. Struct.220, 395–396]. Two independent molecules comprise the asymmetric unit of the new polymorph and each of these exists as a thioamide–thione tautomer. In each molecule, the central CNOS chromophore is strictly planar [r.m.s. deviations = 0.0003 and 0.0015 Å] and forms dihedral angles of 6.17 (5) and 20.78 (5)° with the N-bound 3-tolyl rings, thereby representing the major difference between the molecules. The thione-S and thioamide-N—H atoms aresynin each molecule and this facilitates the formation of an eight-membered thioamide {...SCNH}2synthon between them; the dimeric aggregates are consolidated by pairwise 3-tolyl-C—H...S interactions. In the extended structure, supramolecular layers parallel to (102) are formedviaa combination of 3-tolyl-C—H...π(3-tolyl) and weak π–π interactions [inter-centroid distance between 3-tolyl rings = 3.8535 (12) Å]. An analysis of the Hirshfeld surfaces calculated for both polymorphs reveals the near equivalence of one of the independent molecules of theP21/cform to that in theC2/cform.

scholarly journals Powder study of 3-azabicyclo[3.3.1]nonane-2,4-dione form 2

2006 ◽  
Vol 62 (7) ◽  
pp. o3046-o3048 ◽  
Author(s):  
Ashley T Hulme ◽  
Philippe Fernandes ◽  
Alastair Florence ◽  
Andrea Johnston ◽  
Kenneth Shankland
Keyword(s):  
Crystal Structure ◽  
Simulated Annealing ◽  
Hydrogen Bonds ◽  
Powder Diffraction ◽  
Title Compound ◽  
Variable Temperature ◽  
Polycrystalline Sample ◽  
Asymmetric Unit ◽  
X Ray ◽  
Compound C

A polycrystalline sample of a new polymorph of the title compound, C8H11NO2, was produced during a variable-temperature X-ray powder diffraction study. The crystal structure was solved at 1.67 Å resolution by simulated annealing from laboratory powder data collected at 250 K. Subsequent Rietveld refinement yielded an R wp of 0.070 to 1.54 Å resolution. The structure contains two molecules in the asymmetric unit, which form a C 2 2(8) chain motif via N—H...O hydrogen bonds.

2,4,6-Trimethylpyridine-3,5-dicarbonitrile

2006 ◽  
Vol 62 (7) ◽  
pp. o2765-o2767
Author(s):  
Hong-Li Wang ◽  
Bin Zhang ◽  
Yi Dai
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Asymmetric Unit ◽  
Compound C ◽  
Hydrogen Bonding Interactions

The title compound, C10H9N3, is essently planar, except for the methyl H atoms. The asymmetric unit consists of two molecules. In the crystal structure, weak intramolecular C—H...N hydrogen-bonding interactions occur, linking the molecules into chains propagating along the a axis.

scholarly journals (S)-2-[(4-Fluorophenyl)formamido]-3-phenylpropanoic acid

IUCrData ◽  
2020 ◽  
Vol 5 (7) ◽  
Author(s):  
Kathleen S. Lee ◽  
Luke Turner ◽  
Cynthia B. Powell ◽  
Eric W. Reinheimer
Keyword(s):  
Hydrogen Bonding ◽  
Title Compound ◽  
Phenyl Ring ◽  
Room Temperature ◽  
Solid Phase ◽  
Independent Molecule ◽  
Asymmetric Unit ◽  
Torsion Angles ◽  
Compound C ◽  
Independent Molecules

The title compound, C16H14FNO3, was synthesized via solid phase methods; it exhibits monoclinic (P21) symmetry at room temperature. The two independent molecules that comprise the asymmetric unit display distinct torsion angles of 173.2 (2) and 72.6 (2)° along the central sp 3 C—N bond. In the crystal, hydrogen bonding through N—H...O contacts couples the asymmetric unit molecules into pairs that align in layers extending parallel to (100) via additional O—H...O interactions. The phenyl ring of one independent molecule was found to be disordered over two sets of sites in a 0.55 (3):0.45 (3) ratio.

Sign in / Sign up

Export Citation Format

Share Document