Information card for entry 2202084

Structure parameters

• Formula: C11 H16 O2
• Calculated formula: C11 H16 O2
• SMILES: O1C(=O)[C@@H]2C[C@H](C)C(=C[C@@H]2CC1)C.O1C(=O)[C@H]2C[C@@H](C)C(=C[C@H]2CC1)C
• Title of publication: 6,7-Dimethyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
• Authors of publication: Kayal, Nijhuma; McKee, Vickie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o701 - o702
• a: 14.2924 ± 0.0017 Å
• b: 5.406 ± 0.0006 Å
• c: 25.969 ± 0.003 Å
• α: 90°
• β: 96.53 ± 0.002°
• γ: 90°
• Cell volume: 1993.5 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes