Information card for entry 2227057

Structure parameters

• Chemical name: 3-[(2-Hydroxy-1-naphthyl)(pyrrolidin-1-yl)methyl]benzonitrile
• Formula: C22 H20 N2 O
• Calculated formula: C22 H20 N2 O
• SMILES: N#Cc1cccc(c1)C(c1c(O)ccc2c1cccc2)N1CCCC1
• Title of publication: 3-[(2-Hydroxy-1-naphthyl)(pyrrolidin-1-yl)methyl]benzonitrile
• Authors of publication: Xue, Meng Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2006
• a: 18.735 ± 0.004 Å
• b: 10.475 ± 0.002 Å
• c: 18.122 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3556.4 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1173
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes