Information card for entry 1543502

Structure parameters

• Formula: C12 H11 Br O4
• Calculated formula: C12 H11 Br O4
• SMILES: Brc1ccc(cc1)C(=O)O[C@@H]1C(=O)O[C@@H](C1)C
• Title of publication: Correction to Enantioselective Total Synthesis of (+)-Amphirionin-4.
• Authors of publication: Ghosh, Arun K.; Nyalapatla, Prasanth R.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 14
• Pages of publication: 3509
• a: 4.435 ± 0.0002 Å
• b: 5.4251 ± 0.0003 Å
• c: 48.735 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1172.58 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0721
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1913
• Weighted residual factors for all reflections included in the refinement: 0.2008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No