Information card for entry 7159760

Structure parameters

• Chemical name: 9-bromobenzo[a]phenazine
• Formula: C16 H9 Br N2
• Calculated formula: C16 H9 Br N2
• SMILES: c12ccc3c(cccc3)c1nc1c(cc(cc1)Br)n2
• Title of publication: Sodium sulfide-promoted regiodefined redox condensation of o-nitroanilines with aryl ketones to benzo[a]phenazines and quinoxalines
• Authors of publication: Le, Duc Long; Nguyen, Le Anh; Vo, Ngoc Binh; Nguyen, Thi Thu Tram; Ngo, Quoc Anh; Retailleau, Pascal; Nguyen, Thanh Binh
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 6
• Pages of publication: 1167 - 1171
• a: 16.013 ± 0.002 Å
• b: 4.6349 ± 0.0007 Å
• c: 16.5622 ± 0.0019 Å
• α: 90°
• β: 96.23 ± 0.013°
• γ: 90°
• Cell volume: 1222 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1744
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No