Information card for entry 2215000

Structure parameters

• Chemical name: Dicyclohexyl(hydroxy)acetonitrile
• Formula: C14 H23 N O
• Calculated formula: C14 H23 N O
• SMILES: OC(C#N)(C1CCCCC1)C1CCCCC1
• Title of publication: Dicyclohexyl(hydroxy)acetonitrile
• Authors of publication: Betz, Richard; Klüfers, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3893 - o3893
• a: 10.13 ± 0.0011 Å
• b: 10.814 ± 0.0008 Å
• c: 12.554 ± 0.0013 Å
• α: 90°
• β: 108.548 ± 0.012°
• γ: 90°
• Cell volume: 1303.8 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes