Redetermination of 1-acenaphthenol

2007 ◽  
Vol 63 (3) ◽  
pp. o1311-o1312
Author(s):  
Bernard Marciniak
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Structure Determination ◽  
Title Compound ◽  
Molecular Geometry ◽  
Acta Cryst ◽  
Π Interactions ◽  
Compound C ◽  
A Chain

The crystal structure determination of the title compound, C12H10O, has been reported previously [Gupta & Gupta (1975). Acta Cryst. B31, 7–9], with an R value of 0.078. The results reported here are in agreement with the literature data but a more precise molecular geometry is obtained (σ on C—C = 0.002 Å). Intermolecular O—H...O hydrogen bonds connect molecules into a chain running parallel to the [010] direction. This chain is reinforced by two C—H...π interactions.

scholarly journals A monoclinic polymorph of 1,2-bis[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethane (BMTTE)

2017 ◽  
Vol 73 (10) ◽  
pp. 1523-1525 ◽  
Author(s):  
Saray Argibay-Otero ◽  
Olaya Gómez-Paz ◽  
Rosa Carballo
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Rotational Symmetry ◽  
Acta Cryst ◽  
Synthesis And Crystal Structure ◽  
Π Interactions ◽  
Compound C

The synthesis and crystal structure of a monoclinic (P21/c) polymorph of the title compound, C6H10S2N8, are reported. The molecule has pseudo-twofold rotational symmetry, with the tetrazole rings being inclined to one another by 5.50 (6)°. In the crystal, molecules are linked by C—H...N hydrogen bonds, forming chains propagating along [101] and enclosingR22(20) ring motifs. The chains are linked by offset π–π interactions involving the tetrazole rings [intercentroid distances vary from 3.3567 (7) to 3.4227 (7) Å], forming layers parallel to theacplane. The crystal structure of the triclinic polymorph (P\overline{1}) has been described previously [Liet al.(2011).Acta Cryst.E67, o1669].

scholarly journals Crystal structure, DFT and MEP study of (E)-2-{[(3-chlorophenyl)imino]methyl}-6-methylphenol

2020 ◽  
Vol 76 (2) ◽  
pp. 141-144 ◽  
Author(s):  
Hanife Saraçoğlu ◽  
Onur Erman Doğan ◽  
Tuğgan Ağar ◽  
Necmi Dege ◽  
Turganbay S. Iskenderov
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Density Functional ◽  
Molecular Geometry ◽  
Basis Set ◽  
Frontier Molecular Orbital ◽  
Π Interactions ◽  
Compound C ◽  
Intramolecular Hydrogen

In the crystal structure of the title compound, C14H12ClNO, the molecules are linked through C—H...O hydrogen bonds and C—H...π interactions, forming chains parallel to the [010] direction. π–π interactions and intramolecular hydrogen bonds are also observed. The molecular geometry of the title compound in the ground state has been calculated using density functional theory at the B3LYP level with the 6–311++G(2d,2p) basis set. Additionally, frontier molecular orbital and molecular electrostatic potential map analyses were performed.

scholarly journals 2-Amino-5,5-dimethylthiazol-4(5H)-one

IUCrData ◽  
2019 ◽  
Vol 4 (5) ◽  
Author(s):  
Daniel Josey ◽  
Nathaniel Shank ◽  
Clifford W. Padgett
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Structure Determination ◽  
Title Compound ◽  
Molecular Packing ◽  
Crystal Structure Determination ◽  
Synthesis And Crystal Structure ◽  
Axis Direction ◽  
Compound C

Our work exploring the synthesis and optimization of increasingly hindered thiols led to the synthesis and crystal structure determination of the title compound, C5H8N2OS, a dimethly-substituted 4-thiazolidinone. The molecular packing exhibits a herringbone pattern with the zigzag running along the b-axis direction; the compound crystallizes as chains of hydrogen-bonded dimers formed by N—H...N hydrogen bonds, which build centrosymmetric R 2 2(8) ring motifs in the crystal.

scholarly journals Crystal structure of 2,5-dimethyl-3-(2-methylphenylsulfonyl)-1-benzofuran

2014 ◽  
Vol 70 (11) ◽  
pp. o1181-o1182
Author(s):  
Hong Dae Choi ◽  
Uk Lee
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Ring System ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Independent Molecules ◽  
A Chain

The title compound, C17H16O3S, crystallized with two independent molecules (AandB) in the asymmetric unit. The dihedral angle between the benzofuran ring system [r.m.s. deviation of 0.013 (1) forAand 0.009 (1) Å forB] and the 2-methylphenyl ring is 83.88 (5) forAand 86.94 (5)° forB. In the crystal, theBmolecules are linked into a chain along theb-axis direction by C—H...O hydrogen bonds. TheAmolecules are connected on either side of this chain by further C—H...O hydrogen bonds. These chains are linkedviaC—H...π interactions, forming sheets parallel to (100). There are also very weak π–π interactions present [centroid–centroid distance = 3.925 (11) Å] involvingthe 2-methylphenyl rings of neighbouringAandBmolecules.

scholarly journals Crystal structure of bis(azido-κN)bis[2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole-κ2N2,N3]cobalt(II)

2015 ◽  
Vol 71 (5) ◽  
pp. 452-454 ◽  
Author(s):  
Abdelhakim Laachir ◽  
Fouad Bentiss ◽  
Salaheddine Guesmi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Title Complex ◽  
Octahedral Coordination ◽  
Maximum Deviation ◽  
Coordination Geometry ◽  
Acta Cryst ◽  
Π Interactions ◽  
The Mean

In the mononuclear title complex, [Co(N3)2(C12H8N4S)2], the cobalt(II) atom is located on an inversion centre and displays an axially weakly compressed octahedral coordination geometry. The equatorial positions are occupied by the N atoms of two 2,5-bis(pyridin-2-yl)-1,3,4-thiadiazole ligands, whereas the axial positions are occupied by N atoms of the azide anions. The thiadiazole and pyridine rings linked to the metal are almost coplanar, with a maximum deviation from the mean plane of 0.0273 (16) Å. The cohesion of the crystal is ensured by weak C—H...N hydrogen bonds and by π–π interactions between pyridine rings [intercentroid distance = 3.6356 (11) Å], forming a layered arrangement parallel to (001). The structure of the title compound is isotypic with that of the analogous nickel(II) complex [Laachiret al.(2013).Acta Cryst.E69, m351–m352].

scholarly journals Crystal structure of 2-benzylamino-4-p-tolyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2015 ◽  
Vol 71 (2) ◽  
pp. 192-194
Author(s):  
R. A. Nagalakshmi ◽  
J. Suresh ◽  
S. Maharani ◽  
R. Ranjith Kumar ◽  
P. L. Nilantha Lakshman
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Pyridine Ring ◽  
Three Dimensional ◽  
Π Interactions ◽  
Compound C ◽  
Centroid Distance ◽  
Cyclopentane Ring ◽  
Ring Motif

The title compound, C23H21N3, comprises a 2-amino-3-cyanopyridine ring fused with a cyclopentane ring. The later adopts an envelope conformation with the central methylene C atom as the flap. The benzyl and andp-tolyl rings are inclined to one another by 56.18 (15)°, and to the pyridine ring by 81.87 (14) and 47.60 (11)°, respectively. In the crystal, molecules are linked by pairs of N—H...Nnitrilehydrogen bonds, forming inversion dimers with anR22(12) ring motif. The dimers are linked by C—H...π and π–π interactions [centroid–centroid distance = 3.7211 (12) Å], forming a three-dimensional framework.

scholarly journals Crystal structure of (±)-(4RS,5RS,7SR)-4-[(1RS,2RS,3RS,6RS)-3-benzoyloxy-2-(2-hydroxyethyl)-6-methoxymethoxy-2-methylcyclohexyl]-8,10,10-trimethyl-2-oxo-1,3-dioxaspiro[4.5]dec-8-en-7-yl benzoate benzene monosolvate

2015 ◽  
Vol 71 (1) ◽  
pp. 8-11 ◽  
Author(s):  
Takeshi Oishi ◽  
Yuu Yamaguchi ◽  
Keisuke Fukaya ◽  
Tomoya Sugai ◽  
Ami Watanabe ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Benzene Molecule ◽  
Π Interactions ◽  
Envelope Conformation ◽  
Compound C ◽  
Graph Set

In the title compound, C36H44O10·C6H6, the dioxolane ring adopts an envelope conformation with the C atom bonded to the H atom as the flap, while the cyclohexene and cyclohexane rings are in half-chair and chair conformations, respectively. In the crystal, a pair of O—H...O hydrogen bonds with anR22(26) graph-set motif connect the benzoate molecules into an inversion dimer. The dimers are linked by a weak C—H...O interaction into a tape structure along [01-1]. The benzene molecule links the tapes through C—H...O and C—H...π interactions, forming a sheet parallel to (100).

scholarly journals Crystal structure of 2-methyl-N-{[2-(pyridin-2-yl)ethyl]carbamothioyl}benzamide

2015 ◽  
Vol 71 (9) ◽  
pp. o636-o636
Author(s):  
Nadiah Ameram ◽  
Farook Adam
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Thiourea Derivative ◽  
Π Interactions ◽  
Compound C ◽  
Benzene Rings ◽  
Ring Motif

In the title compound, C16H17N3OS, a benzoyl thiourea derivative, the planes of the pyridine and benzene rings are inclined to one another by 66.54 (9)°. There is an intramolecular N—H...O hydrogen bond present forming anS(6) ring motif. In the crystal, molecules are linkedviapairs of N—H...N hydrogen bonds, forming inversion dimers, which are reinforced by pairs of C—H...S hydrogen bonds. The dimers are linkedviaC—H...π interactions, forming ribbons along [010].

scholarly journals Crystal structure ofN-{4-[(6-chloropyridin-3-yl)methoxy]phenyl}-2,6-difluorobenzamide

2016 ◽  
Vol 72 (1) ◽  
pp. 60-62 ◽  
Author(s):  
Ying Liang ◽  
Li-Qiao Shi ◽  
Zi-Wen Yang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Title Compound ◽  
Dihedral Angles ◽  
Π Interactions ◽  
Compound C

In the title compound, C19H13ClF2N2O2, the conformation of the N—H bond in the amide segment isantito the C=O bond. The molecule is not planar, with dihedral angles between the central benzene ring and the outer benzene and pyridyl rings of 73.35 (7) and 81.26 (6)°, respectively. A weak intramolecular C—H...O hydrogen bond occurs. In the crystal, N—H...N, C—H...O and C—H...F hydrogen bonds lead to the formation of dimers. The N—H...N inversion dimers are linked by π–π contacts between adjacent pyridine rings [centroid–centroid = 3.8541 (12) Å] and C—H...π interactions. These contacts combine to stack the molecules along theaaxis.

scholarly journals 4-Chloro-1-[2-(2-chlorophenyl)ethyl]-2-nitrobenzene

IUCrData ◽  
2016 ◽  
Vol 1 (7) ◽  
Author(s):  
H. S. Yeshwanthkumar ◽  
P. Nagendra ◽  
B. P. Siddaraju ◽  
K. C. Chaluvaraju ◽  
K. Byrappa ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Nitro Group ◽  
Dihedral Angle ◽  
Title Compound ◽  
Π Interactions ◽  
Compound C ◽  
Phenyl Rings

In the title compound, C14H11Cl2NO2, the dihedral angle between the phenyl rings is 8.60 (17)° and the nitro group makes a dihedral anle of 29.4 (4)° with its attached ring. The crystal structure features C—H...O hydrogen bonds and π–π interactions.

Sign in / Sign up

Export Citation Format

Share Document