Information card for entry 2225903

Structure parameters

• Chemical name: 1-[(2-Chloro-8-methylquinolin-3-yl)methyl]pyridin-2(1<i>H</i>)-one
• Formula: C16 H13 Cl N2 O
• Calculated formula: C16 H13 Cl N2 O
• SMILES: Clc1nc2c(cccc2cc1Cn1ccccc1=O)C
• Title of publication: 1-[(2-Chloro-8-methylquinolin-3-yl)methyl]pyridin-2(1<i>H</i>)-one
• Authors of publication: Kushwaha, Atul Kumar; Roopan, S. Mohana; Khan, F. Nawaz; Hathwar, Venkatesha R.; Akkurt, Mehmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1049
• a: 10.1513 ± 0.0002 Å
• b: 9.3917 ± 0.0002 Å
• c: 14.143 ± 0.0002 Å
• α: 90°
• β: 90.948 ± 0.002°
• γ: 90°
• Cell volume: 1348.18 ± 0.04 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0418
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes