Information card for entry 1548985

Structure parameters

• Chemical name: (Pyridin-2-yl)methyl 6-bromo-2-oxo-1-[(pyridin-2-yl)methyl]-1,2-dihydroquinoline-4-carboxylate
• Formula: C22 H16 Br N3 O3
• Calculated formula: C22 H16 Br N3 O3
• SMILES: Brc1ccc2n(c(=O)cc(c2c1)C(=O)OCc1ncccc1)Cc1ncccc1
• Title of publication: (Pyridin-2-yl)methyl 6-bromo-2-oxo-1-[(pyridin-2-yl)methyl]-1,2-dihydroquinoline-4-carboxylate
• Authors of publication: Filali Baba, Yassir; Kandri Rodi, Youssef; Mague, Joel T.; Ouzidan, Younes; Ouazzani Chahdi, Fouad; Essassi, El Mokhtar
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 2
• Pages of publication: x180288
• a: 34.0146 ± 0.0011 Å
• b: 4.9522 ± 0.0002 Å
• c: 23.4539 ± 0.0007 Å
• α: 90°
• β: 111.578 ± 0.001°
• γ: 90°
• Cell volume: 3673.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes