Information card for entry 1502824

Structure parameters

• Formula: C27 H48 O9
• Calculated formula: C27 H48 O9
• SMILES: C1C[C@H](C([C@H]2CCC3=C[C@](CC[C@H]3[C@]12C)([C@H](CO)O)C)(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O.CO
• 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: 13.551 ± 0.006 Å
• b: 6.242 ± 0.003 Å
• c: 16.767 ± 0.007 Å
• α: 90°
• β: 102.966 ± 0.007°
• γ: 90°
• Cell volume: 1382.1 ± 1.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No