Information card for entry 8104907

Structure parameters

• Formula: C22 H20 N2 O
• Calculated formula: C22 H20 N2 O
• SMILES: C(c1c(ccc2c1cccc2)O)(c1ccc(cc1)C#N)N1CCCC1
• Title of publication: The crystal structure of 4-((2-hydroxynaphthalen-1-yl)(pyrrolidin-1-yl)methyl)benzonitrile, C22H20N2O
• Authors of publication: Wang, Wenxiang; Zhu, Chao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 1
• Pages of publication: 151 - 153
• a: 11.677 ± 0.002 Å
• b: 13.999 ± 0.003 Å
• c: 11.171 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1826.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No