Information card for entry 2226446

Structure parameters

• Chemical name: 3-[(2-Chloro-6-methylquinolin-3-yl)methyl]quinazolin-4(3<i>H</i>)-one
• Formula: C19 H14 Cl N3 O
• Calculated formula: C19 H14 Cl N3 O
• SMILES: Clc1nc2c(cc1Cn1c(=O)c3ccccc3nc1)cc(cc2)C
• Title of publication: 3-[(2-Chloro-6-methylquinolin-3-yl)methyl]quinazolin-4(3<i>H</i>)-one
• Authors of publication: Roopan, S. Mohana; Khan, F. Nawaz; Kone, Sriramakrishnaswamy; Hathwar, Venkatesha R.; Akkurt, Mehmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1545
• a: 7.86728 ± 0.00014 Å
• b: 14.7098 ± 0.0003 Å
• c: 13.7055 ± 0.0003 Å
• α: 90°
• β: 102.15 ± 0.0017°
• γ: 90°
• Cell volume: 1550.56 ± 0.05 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: 0.0449
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes