Molecular and crystal structures of 4'-hydroxy derivative of (3R,6R)-3-methyl-6-isopropyl-2-(4-phenylbenzylidene)cyclohexanone

Journal Article · Thu May 15 04:00:00 EDT 2008 · Crystallography Reports

DOI:https://doi.org/10.1134/S1063774508030127· OSTI ID:22050974

Kulishov, V I ^[1]; Shishkina, S V ^[2]; Tolochko, A S ^[1]; Roshal', A D; Shishkin, O V ^[3]

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1. National Academy of Sciences of Ukraine, Institute of Physics (Ukraine)
2. National Academy of Sciences of Ukraine, Scientific and Technological Corporation 'Institute for Single Crystal,' (Ukraine)
3. National Academy of Sciences of Ukraine, Scientific and Technological Corporation 'Institute for Single Crystals' (Ukraine)

The molecular and crystal structures of the 4-hydroxy derivative of (3R,6R)-3-methyl-6-isopropyl-2-(4-phenylbenzylidene)cyclohexanone are determined by X-ray diffraction analysis. Single crystals are orthorhombic, a = 9.147(2) A, b = 12.959(2) A, c = 15.695(5) A, V = 1860.4(7) A{sup 3}, Z = 4, and space group P2{sub 1}2{sub 1}2{sub 1}. The cyclohexanone ring in the crystal structure has an asymmetric chair conformation. The puckering parameters are as follows: the puckering amplitude S is 0.91, and the puckering angles {theta} and {psi} are equal to 20.2{sup o} and 10.4{sup o}, respectively. It is established that the enone fragment and the cyclohexanone ring in molecules are flattened considerably. In the crystal structure, the molecules are linked by the hydrogen bonds (bond length, 1.85 A). The structural features and the strength of the hydrogen bonds for the compound under investigation and its analogue with one benzene ring are compared using the X-ray diffraction and IR spectroscopic data.

• OSTI ID: 22050974
• Journal Information: Crystallography Reports, Journal Name: Crystallography Reports Journal Issue: 3 Vol. 53; ISSN 1063-7745; ISSN CYSTE3
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ASYMMETRY
BENZENE
BOND LENGTHS
CYCLOHEXANONE
MONOCRYSTALS
ORTHORHOMBIC LATTICES
SPACE GROUPS
X-RAY DIFFRACTION