Information card for entry 2214550

Structure parameters

• Chemical name: 3-[(2-Hydroxy-1-naphthyl)(piperidin-1-yl)methyl]benzonitrile
• Formula: C23 H22 N2 O
• Calculated formula: C23 H22 N2 O
• SMILES: c1(c(ccc2ccccc12)O)C(c1cc(ccc1)C#N)N1CCCCC1
• Title of publication: 3-[(2-Hydroxy-1-naphthyl)(piperidin-1-yl)methyl]benzonitrile
• Authors of publication: Qu, Zhi-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3429 - o3429
• a: 11.9008 ± 0.0013 Å
• b: 15.0138 ± 0.0017 Å
• c: 10.8886 ± 0.0013 Å
• α: 90°
• β: 102.867 ± 0.003°
• γ: 90°
• Cell volume: 1896.7 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0862
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes