Information card for entry 2222189

Structure parameters

• Chemical name: 2α-Acetoxy-5α-methoxycaryophyll-8(15)-en-3-one
• Formula: C18 H28 O4
• Calculated formula: C18 H28 O4
• SMILES: CO[C@H]1CCC(=C)[C@@H]2[C@@H]([C@H](C(=O)[C@H]1C)OC(=O)C)C(C2)(C)C
• Title of publication: 2α-Acetoxy-5α-methoxycaryophyll-8(15)-en-3-one
• Authors of publication: Zhang, Wen; Duan, Hong-Quan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1362
• a: 9.2924 ± 0.0019 Å
• b: 17.858 ± 0.004 Å
• c: 21.451 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3559.7 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.061
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes