Information card for entry 1512268

Structure parameters

• Formula: C20 H32 O4
• Calculated formula: C20 H32 O4
• SMILES: OC[C@H](C(=C)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC(=O)[C@H](C2(C)C)O)O
• Title of publication: ent-Labdane Diterpenes from the Stems of Mallotus japonicus.
• Authors of publication: Li, De-Zheng; Tang, Chunping; Quinn, Ronald J.; Feng, Yunjiang; Ke, Chang-Qiang; Yao, Sheng; Ye, Yang
• Journal of publication: Journal of natural products
• Year of publication: 2013
• Journal volume: 76
• Journal issue: 9
• Pages of publication: 1580 - 1585
• a: 6.0854 ± 0.0001 Å
• b: 13.6015 ± 0.0002 Å
• c: 22.6317 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1873.24 ± 0.05 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No