Information card for entry 4028707

Structure parameters

• Formula: C14 H21 Br O7
• Calculated formula: C14 H21 Br O7
• SMILES: BrCC(=O)O[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1[C@@H]1OC(OC1)(C)C)(C)C
• Title of publication: Total Synthesis of Herbicidin C and Aureonuclemycin: Impasses and New Avenues
• Authors of publication: Dominik Hager; Christian Paulitz; Jörg Tiebes; Peter Mayer; Dirk Trauner
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 10784 - 10801
• a: 13.1405 ± 0.0005 Å
• b: 9.1003 ± 0.0003 Å
• c: 14.1366 ± 0.0004 Å
• α: 90°
• β: 97.09 ± 0.003°
• γ: 90°
• Cell volume: 1677.56 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0617
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No