Information card for entry 7129209

Structure parameters

• Formula: C16 H13 Br3 O2
• Calculated formula: C16 H13 Br3 O2
• SMILES: Brc1ccc(cc1)[C@@H](Br)[C@@H](Br)C(=O)c1ccc(OC)cc1
• Title of publication: Dibrominated Addition and Substitution of Alkenes Catalyzed by Mn2(CO)10
• Authors of publication: Song, Xianheng; Meng, Shanshui; Zhang, Hong; Jiang, Yi; Chan, Albert S. C.; Zou, Yong
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 5.5472 ± 0.0002 Å
• b: 7.8195 ± 0.0004 Å
• c: 18.3327 ± 0.0007 Å
• α: 90°
• β: 94.308 ± 0.004°
• γ: 90°
• Cell volume: 792.96 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0934
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No