Information card for entry 2230404

Structure parameters

• Chemical name: 6β-Hydroxyeremophil-7(11)-en-8β,12-olide
• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: C1(=O)C(=C2[C@H](C[C@@H]3CCC[C@H]([C@@]3([C@H]2O)C)C)O1)C
• Title of publication: 6β-Hydroxyeremophil-7(11)-en-8β,12-olide
• Authors of publication: Su, Ri-Na; Shi, Sha; Wu, Hai-Bo; Wang, Wen-Shu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1361
• a: 8.0141 ± 0.0016 Å
• b: 9.969 ± 0.002 Å
• c: 16.482 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1316.8 ± 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: 0.0588
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes