Information card for entry 2012323

Structure parameters

• Chemical name: (1S*,2R*,9S*,10aR*)-9-methoxy-8-oxo-1,2,3,5,6,7,8,9,10,10a-decahydro- benzocyclooctene-1,2-dicarboxylic acid
• Formula: C15 H20 O6
• Calculated formula: C15 H20 O6
• SMILES: [C@H]1([C@@H](CC=C2CCCC(=O)[C@@H](OC)C[C@H]12)C(=O)O)C(=O)O.[C@@H]1([C@H](CC=C2CCCC(=O)[C@H](OC)C[C@@H]12)C(=O)O)C(=O)O
• Title of publication: Diels‒Alder adducts of medium-ring carbocyclic dienes prepared by rearrangement of catalytically generated cyclic oxonium ylides
• Authors of publication: Wilson, Claire; Clark, J. Stephen; Bate, Andrea L.; Blake, Alexander J.; Grinter, Trevor; Teat, Simon J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: 1326 - 1329
• a: 14.676 ± 0.002 Å
• b: 9.967 ± 0.002 Å
• c: 18.937 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2770 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.118
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.6892 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes