Information card for entry 4025315

Structure parameters

• Formula: C10 H9 Br2 Cl N2 O3
• Calculated formula: C10 H9 Br2 Cl N2 O3
• SMILES: BrC(Br)([C@@H](c1ccc(cc1)Cl)NC(=O)C)N(=O)=O
• Title of publication: K3PO4-Catalyzed Regiospecific Aminobromination of β-Nitrostyrene Derivatives with N-Bromoacetamide as Aminobrominating Agent
• Authors of publication: Zhan-Guo Chen; Yun Wang; Jun-Fa Wei; Peng-Fei Zhao; Xian-Ying Shi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2085 - 2088
• a: 9.61 ± 0.0019 Å
• b: 11.493 ± 0.002 Å
• c: 12.112 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1337.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No