Information card for entry 1554744

Structure parameters

• Formula: C30 H43 N O7
• Calculated formula: C30 H43 N O7
• SMILES: O.O.O.N(c1ccc([C@H]2C3=C4CCC(=O)C=C4CC[C@@H]3[C@@H]3[C@@](C2)([C@](OC(=O)C)(CC3)C(=O)C)C)cc1)(C)C
• Title of publication: Synthesis and characterization of potential stereoisomeric and degradation impurities of ulipristal acetate
• Authors of publication: Xu, Pengfei; Luan, Hongyu; Yu, Bin; Tu, Yongrui; Sun, Yongqiang; Chen, Wei; Xu, Xi; Ge, Raoling; Wang, Jubo; Li, Zhiyu; Bian, Jinlei
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 868
• a: 17.407 ± 0.003 Å
• b: 17.407 ± 0.003 Å
• c: 17.977 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4717.3 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.2159
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.1926
• Weighted residual factors for all reflections included in the refinement: 0.2444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No