Information card for entry 7228863

Structure parameters

• Formula: C33 H53 N O6
• Calculated formula: C33 H53 N O6
• SMILES: O[C@@H]1C([C@@H]2CC[C@H]3[C@@]4(C(=N\O)\[C@H]5O[C@@H]([C@H](OC(=O)C)C(OC)(C)C)C[C@H]([C@@H]5[C@]4(CC[C@]43[C@]2(CC1)C4)C)C)C)(C)C
• Title of publication: Cimifrigines A‒G, cytotoxic triterpenes with an oxime group from the flowers of Cimicifuga frigida
• Authors of publication: Nian, Yin; Yan, Hui; Li, Xiao-Nian; Zhou, Lin; Qiu, Ming-Hua
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 61
• Pages of publication: 38557
• a: 9.5634 ± 0.0004 Å
• b: 11.2799 ± 0.0005 Å
• c: 14.919 ± 0.0006 Å
• α: 90°
• β: 103.457 ± 0.001°
• γ: 90°
• Cell volume: 1565.19 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1072
• Residual factor for significantly intense reflections: 0.1056
• Weighted residual factors for significantly intense reflections: 0.2898
• Weighted residual factors for all reflections included in the refinement: 0.295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.492
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No