Information card for entry 2015927

Structure parameters

• Chemical name: (4aS,7R,8aR)-7-Isopropenyl-4a-methyl-3-methyleneperhydrochromen-2-one
• Formula: C14 H20 O2
• Calculated formula: C14 H20 O2
• SMILES: O1[C@H]2[C@](CC(=C)C1=O)(CC[C@H](C2)C(=C)C)C
• Title of publication: X-ray investigations of bicyclic α-methylene-δ-valerolactones. V. (4a<i>S</i>,7<i>R</i>,8a<i>R</i>)-7-Isopropenyl-4a-methyl-3-methyleneperhydrochromen-2-one
• Authors of publication: Wojciechowski, Jakub; Krawczyk, Henryk; Śliwiński, Marcin; Kafarska, Karolina; Wolf, Wojciech M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o280 - o282
• a: 6.4451 ± 0.0001 Å
• b: 13.9619 ± 0.0002 Å
• c: 14.0081 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1260.53 ± 0.03 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: 0.0345
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes