Information card for entry 1502825

Structure parameters

• Formula: C22 H36 O6
• Calculated formula: C22 H36 O6
• SMILES: C1CC[C@@]([C@H]2CC[C@]34[C@H]([C@]12C)CC[C@H](C3)[C@@H](C4)CO)(COC(=O)C)C(=O)O.O
• Title of publication: ent-kaurane and ent-pimarane diterpenoids from Siegesbeckia pubescens.
• Authors of publication: Wang, Rui; Chen, Wen-Hao; Shi, Yan-Ping
• Journal of publication: Journal of natural products
• Year of publication: 2010
• Journal volume: 73
• Journal issue: 1
• Pages of publication: 17 - 21
• a: 7.4147 ± 0.0008 Å
• b: 10.7871 ± 0.0013 Å
• c: 27.001 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2159.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.252
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No