Information card for entry 2232940

Structure parameters

• Chemical name: 4-[(2-Hydroxynaphthalen-1-yl)(morpholin-4-yl)methyl]benzonitrile
• Formula: C22 H20 N2 O2
• Calculated formula: C22 H20 N2 O2
• SMILES: c1(c(O)ccc2ccccc12)C(N1CCOCC1)c1ccc(cc1)C#N
• Title of publication: 4-[(2-Hydroxynaphthalen-1-yl)(morpholin-4-yl)methyl]benzonitrile
• Authors of publication: Chen, Xin-Yuan; Zhao, Min-Min; Qian, Xu; Hou, Shao-Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3484
• a: 18.294 ± 0.003 Å
• b: 18.294 ± 0.003 Å
• c: 28.738 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8329 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1514
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.1786
• Weighted residual factors for all reflections included in the refinement: 0.2101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes