Information card for entry 2006041

Structure parameters

• Chemical name: (3S,3aS,6R,7R,7aR)-Menthyl-1,6,7,7a-tetrahydro-3-(1,1-dimethylethyl)-1-oxo- 3H-3a,6-epoxyisobenzofuran-7-carboxylate
• Formula: C14 H18 O5
• Calculated formula: C14 H18 O5
• SMILES: O(C)C(=O)[C@H]1[C@@H]2O[C@@]3(C=C2)[C@@H]1C(=O)O[C@H]3C(C)(C)C.O(C)C(=O)[C@@H]1[C@H]2O[C@]3(C=C2)[C@H]1C(=O)O[C@@H]3C(C)(C)C
• Title of publication: Configurations of Cycloadducts Formed in Asymmetric Intramolecular Diels‒Alder Reactions
• Authors of publication: Breu, J.; Butz, T.; Range, K.-J.; Sauer, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 515 - 517
• a: 7.73 ± 0.001 Å
• b: 9.4267 ± 0.001 Å
• c: 9.9854 ± 0.001 Å
• α: 79.235 ± 0.008°
• β: 88.902 ± 0.01°
• γ: 75.125 ± 0.009°
• Cell volume: 690.54 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for all reflections: 0.1175
• Weighted residual factors for significantly intense reflections: 0.113
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for significantly intense reflections: 1.123
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No