Information card for entry 7114918

Structure parameters

• Formula: C6 H7 Br O4
• Calculated formula: C6 H7 Br O4
• SMILES: Br[C@@]1(C(=O)O[C@@]1(C)C(=O)O)C.Br[C@]1(C(=O)O[C@]1(C)C(=O)O)C
• Title of publication: Evidence for α-lactone intermediates in addition of aqueous bromine to disodium dimethyl-maleate and -fumarate
• Authors of publication: Robinson, James J.; Buchanan, J. Grant; Kinsman, Richard G.; Mahon, Mary F.; Williams, Ian H.; Charlton, Michael H.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 5
• Pages of publication: 485
• a: 10.4057 ± 0.0009 Å
• b: 6.4044 ± 0.0004 Å
• c: 12.0468 ± 0.0011 Å
• α: 90°
• β: 92.812 ± 0.004°
• γ: 90°
• Cell volume: 801.86 ± 0.11 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No