Information card for entry 2229474

Structure parameters

• Chemical name: 3-Hydroxy-1-methyl-2-[4-(piperidin-1-yl)phenyl]quinolin-4(1<i>H</i>)-one
• Formula: C21 H22 N2 O2
• Calculated formula: C21 H22 N2 O2
• SMILES: Cn1c(c2ccc(cc2)N2CCCCC2)c(O)c(=O)c2c1cccc2
• Title of publication: 3-Hydroxy-1-methyl-2-[4-(piperidin-1-yl)phenyl]quinolin-4(1<i>H</i>)-one
• Authors of publication: Wera, Michał; Pivovarenko, Vasyl G.; Sikorski, Artur; Lis, Tadeusz; Błażejowski, Jerzy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o654
• a: 9.621 ± 0.004 Å
• b: 18.622 ± 0.006 Å
• c: 18.955 ± 0.007 Å
• α: 90°
• β: 104.17 ± 0.03°
• γ: 90°
• Cell volume: 3293 ± 2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1282
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes