Information card for entry 4026306

Structure parameters

• Formula: C12 H9 Br O3
• Calculated formula: C12 H9 Br O3
• SMILES: Brc1oc2c3C(=O)O[C@@H](c3ccc2c1)CC
• Title of publication: Absolute Configuration of Anti-HIV-1 Agent (-)-Concentricolide: Total Synthesis of (+)-(R)-Concentricolide
• Authors of publication: Chih-Wei Chang; Rong-Jie Chein
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 4154 - 4157
• a: 6.961 Å
• b: 8.318 Å
• c: 18.806 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1088.9 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0455
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No