Information card for entry 7151181

Structure parameters

• Formula: C6 H10 Br O6
• Calculated formula: C6 H11 Br O6
• SMILES: Br[C@](C(=O)O)([C@@](O)(C)C(=O)O)C.O.Br[C@@](C(=O)O)([C@](O)(C)C(=O)O)C.O
• 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: 6.239 ± 0.0003 Å
• b: 7.228 ± 0.0004 Å
• c: 11.171 ± 0.0008 Å
• α: 85.342 ± 0.002°
• β: 82.801 ± 0.002°
• γ: 69.105 ± 0.003°
• Cell volume: 466.56 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No