Information card for entry 2014928

Structure parameters

• Chemical name: (4aR,8aR)-4a-Methoxy-3-methyleneperhydrochromen-2-one
• Formula: C11 H16 O3
• Calculated formula: C11 H16 O3
• SMILES: O1[C@H]2[C@](OC)(CC(=C)C1=O)CCCC2
• Title of publication: X-ray investigations of bicyclic α-methylene-δ-valerolactones. III. <i>trans</i>-(4a<i>R</i>,8a<i>R</i>)-4a-Methoxy-3-methyleneperhydrochromen-2-one
• Authors of publication: Wojciechowski, Jakub; Krawczyk, Henryk; Śliwiński, Marcin; Wolf, Wojciech M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o351 - o353
• a: 6.1555 ± 0.0002 Å
• b: 12.399 ± 0.0002 Å
• c: 13.3019 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1015.23 ± 0.04 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: 0.0299
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes