Information card for entry 2012320

Structure parameters

• Chemical name: Dimethyl (4aS*,6S*)-6-methoxy-7-oxo-4a,5,6,7,8,9-hexahydro-2H- benzocycloheptene-3,4-dicarboxylate
• Formula: C16 H20 O6
• Calculated formula: C16 H20 O6
• SMILES: C1(=C(CC=C2CCC(=O)[C@H](C[C@H]12)OC)C(=O)OC)C(=O)OC.C1(=C(CC=C2CCC(=O)[C@@H](C[C@@H]12)OC)C(=O)OC)C(=O)OC
• 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: 7.4878 ± 0.0009 Å
• b: 10.1793 ± 0.0012 Å
• c: 11.022 ± 0.0013 Å
• α: 69.955 ± 0.002°
• β: 83.957 ± 0.002°
• γ: 79.806 ± 0.002°
• Cell volume: 775.85 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes