Information card for entry 1504135

Structure parameters

• Formula: C6 H7 Br O3
• Calculated formula: C6 H7 Br O3
• SMILES: C1(=C[C@@H]([C@H]2[C@@H]([C@@H]1O)O2)O)Br
• Title of publication: Chemoenzymatic access to versatile epoxyquinol synthons.
• Authors of publication: Pinkerton, David M.; Banwell, Martin G.; Willis, Anthony C.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 4290 - 4293
• a: 6.4569 ± 0.0002 Å
• b: 8.5563 ± 0.0003 Å
• c: 12.5272 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 692.09 ± 0.04 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0238
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for all reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0309
• Weighted residual factors for all reflections included in the refinement: 0.0319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No