Information card for entry 2014573

Structure parameters

• Chemical name: (4aS,8aS)-4a-Methyl-3-methyleneperhydrochromen-2-one
• Formula: C11 H16 O2
• Calculated formula: C11 H16 O2
• SMILES: O1[C@@H]2[C@](CC(=C)C1=O)(CCCC2)C
• Title of publication: X-ray investigations of bicyclic α-methylene-δ-valerolactones. II. (4a<i>S</i>,8a<i>S</i>)-4a-Methyl-3-methyleneperhydrochromen-2-one
• Authors of publication: Krawczyk, Henryk; Śliwiński, Marcin; Wolf, Wojciech M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o897 - o899
• a: 9.248 ± 0.001 Å
• b: 9.317 ± 0.001 Å
• c: 11.612 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1000.53 ± 0.18 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: 0.029
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes