Information card for entry 2012322

Structure parameters

• Chemical name: (3aS*,9R*,10aS*,10bR*)-9-methoxy-1,3a,4,6,7,8,9,10,10a,10b-decahydro-2-oxa- 3H-cyclohepta[e]inden-1,3,8-trione
• Formula: C14 H16 O5
• Calculated formula: C14 H16 O5
• SMILES: O=C1OC(=O)[C@H]2CC=C3CCC(=O)[C@@H](C[C@H]3[C@@H]12)OC.O=C1OC(=O)[C@@H]2CC=C3CCC(=O)[C@H](C[C@@H]3[C@H]12)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: 14.1076 ± 0.0019 Å
• b: 11.3501 ± 0.0015 Å
• c: 7.7762 ± 0.001 Å
• α: 90°
• β: 96.28 ± 0.002°
• γ: 90°
• Cell volume: 1237.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.043
• 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: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes