Information card for entry 7159762

Structure parameters

• Formula: C14 H9 Br N2
• Calculated formula: C14 H9 Br N2
• SMILES: Brc1cc2ncc(nc2cc1)c1ccccc1
• 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: 9.6512 ± 0.0005 Å
• b: 4.9125 ± 0.0002 Å
• c: 12.4349 ± 0.0009 Å
• α: 90°
• β: 104.633 ± 0.006°
• γ: 90°
• Cell volume: 570.43 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.0419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0575
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No