Information card for entry 2238171

Structure parameters

• Chemical name: 8β-Ethoxyeremophil-3,7(11)-diene-8α,12;6α,15-diolide
• Formula: C17 H20 O5
• Calculated formula: C17 H20 O5
• SMILES: CCO[C@]12OC(=O)C(=C2[C@H]2[C@]3([C@@H](C1)CCC=C3C(=O)O2)C)C
• Title of publication: 8β-Ethoxyeremophil-3,7(11)-diene-8α,12;6α,15-diolide
• Authors of publication: Fei, Dong-Qing; Dong, Le-Le; Li, Hui-Hong; Zhang, Zhan-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1087
• a: 8.4925 ± 0.0002 Å
• b: 13.0302 ± 0.0004 Å
• c: 14.1381 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1564.51 ± 0.12 ų
• Cell temperature: 293.69 ± 0.1 K
• Ambient diffraction temperature: 293.69 ± 0.1 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: 0.0383
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No