Information card for entry 1507806

Structure parameters

• Formula: C32 H52 O5
• Calculated formula: C32 H51 O5
• SMILES: O[C@H]1CCC2=C(C1(C)C)C[C@H](O)[C@@H]1C2=CC[C@]2([C@]1(CC[C@@]1([C@@H]2[C@H](O)C[C@H]1C(C)C)CO)C)C.O=C(C)C
• Title of publication: Structure and Bioassay of Triterpenoids and Steroids Isolated from Sinocalamus affinis.
• Authors of publication: Xiong, Liang; Zhu, Mei; Zhu, Chenggeng; Lin, Sheng; Yang, Yongchun; Shi, Jiangong
• Journal of publication: Journal of natural products
• Year of publication: 2012
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 1160 - 1166
• a: 14.374 ± 0.006 Å
• b: 7.464 ± 0.006 Å
• c: 15.053 ± 0.007 Å
• α: 90°
• β: 116.024 ± 0.008°
• γ: 90°
• Cell volume: 1451.3 ± 1.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0555
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No