Information card for entry 2211237

Structure parameters

• Chemical name: 2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile
• Formula: C15 H19 N O2
• Calculated formula: C15 H19 N O2
• SMILES: OC1(CCCCC1)C(C#N)c1ccc(OC)cc1
• Title of publication: 2-(1-Hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile
• Authors of publication: Zhang, Rui; Gao, Jin-Sheng; Hou, Guang-Feng; Yu, Ying-Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5241 - o5243
• a: 23.551 ± 0.005 Å
• b: 5.5477 ± 0.0011 Å
• c: 23.19 ± 0.005 Å
• α: 90°
• β: 115.22 ± 0.03°
• γ: 90°
• Cell volume: 2741.1 ± 1.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes