Information card for entry 2225600

Structure parameters

• Chemical name: 1-[(2-Chloro-7-methyl-3-quinolyl)methyl]pyridin-2(1<i>H</i>)-one
• Formula: C16 H13 Cl N2 O
• Calculated formula: C16 H13 Cl N2 O
• SMILES: Clc1nc2ccc(cc2cc1Cn1ccccc1=O)C
• Title of publication: 1-[(2-Chloro-7-methyl-3-quinolyl)methyl]pyridin-2(1<i>H</i>)-one
• Authors of publication: Roopan, S. Mohana; Khan, F. Nawaz; Kushwaha, Atul Kumar; Hathwar, Venkatesha R.; Akkurt, Mehmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o960
• a: 11.8934 ± 0.0003 Å
• b: 11.1092 ± 0.0003 Å
• c: 21.2858 ± 0.0006 Å
• α: 90°
• β: 102.413 ± 0.003°
• γ: 90°
• Cell volume: 2746.67 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes