Information card for entry 7151180

Structure parameters

• Formula: C6 H9 Br O5
• Calculated formula: C6 H9 Br O5
• SMILES: Br[C@@]([C@@](O)(C(=O)O)C)(C(=O)O)C.Br[C@]([C@](O)(C(=O)O)C)(C(=O)O)C
• Title of publication: Experimental and computational evidence for alpha-lactone intermediates in the addition of aqueous bromine to disodium dimethyl-maleate and -fumarate.
• Authors of publication: Pirinççioğlu, Necmettin; Robinson, James J.; Mahon, Mary F.; Buchanan, J. Grant; Williams, Ian H.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 24
• Pages of publication: 4001 - 4009
• a: 11.412 ± 0.0005 Å
• b: 5.887 ± 0.0003 Å
• c: 12.379 ± 0.0007 Å
• α: 90°
• β: 93.337 ± 0.002°
• γ: 90°
• Cell volume: 830.24 ± 0.07 ų
• Cell temperature: 30 ± 2 K
• Ambient diffraction temperature: 30 ± 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: 0.0626
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No