Information card for entry 2006040

Structure parameters

• Chemical name: (3aS,6R,7R,7aR)-Menthyl 1,6,7,7a-tetrahydro-3,3-dimethyl-1-oxo-3a,6- epoxyisobenzofuran-7-carboxylate
• Formula: C21 H30 O5
• Calculated formula: C21 H30 O5
• SMILES: O(C(=O)[C@H]1[C@@H]2O[C@@]3(C=C2)[C@@H]1C(=O)OC3(C)C)[C@@H]1C[C@H](C)CC[C@H]1C(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: 7.4918 ± 0.0007 Å
• b: 11.3118 ± 0.0013 Å
• c: 24.245 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2054.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.0821
• Goodness-of-fit parameter for all reflections: 1.016
• Goodness-of-fit parameter for significantly intense reflections: 1.075
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No