Information card for entry 1507510

Structure parameters

• Formula: C13 H14 Br Cl O3
• Calculated formula: C12 H12 Br Cl O3
• SMILES: Brc1ccc(cc1)C(=O)OC[C@@H](O)[C@@H]1C[C@H]1Cl
• Title of publication: Asymmetric Synthesis of the Chlorocyclopropane-Containing Callipeltoside A Side Chain
• Authors of publication: Evans, David A.; Burch, Jason D.
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 503
• a: 9.0192 ± 0.0012 Å
• b: 4.9332 ± 0.0006 Å
• c: 15.1987 ± 0.0019 Å
• α: 90°
• β: 106.981 ± 0.002°
• γ: 90°
• Cell volume: 646.76 ± 0.14 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No