Information card for entry 1554746

Structure parameters

• Formula: C28 H35 N O3
• Calculated formula: C28 H35 N O3
• SMILES: N(c1ccc([C@H]2C[C@@]3([C@@](O)(CC[C@H]3[C@H]3C2=C2C(=CC(=O)CC2)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: 10.391 ± 0.002 Å
• b: 12.429 ± 0.003 Å
• c: 18.269 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2359.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1157
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No