Information card for entry 7158085

Structure parameters

• Chemical name: 7-fluoro-5-methyl-2-phenylbenzo[e]pyrrolo[3,4-b]azepine-1,3(2H,3aH)-dione
• Formula: C19 H13 F N2 O2
• Calculated formula: C19 H13 F N2 O2
• Title of publication: Tricyclic 2-benzazepines obtained <i>via</i> an unexpected cyclization involving nitrilium ylides.
• Authors of publication: Inyutina, Anna; Dar'in, Dmitry; Kantin, Grigory; Krasavin, Mikhail
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 23
• Pages of publication: 5068 - 5071
• a: 10.5776 ± 0.0002 Å
• b: 14.3577 ± 0.0002 Å
• c: 11.1685 ± 0.0003 Å
• α: 90°
• β: 115.979 ± 0.003°
• γ: 90°
• Cell volume: 1524.77 ± 0.07 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 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: 0.0388
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No