Information card for entry 1554743

Structure parameters

• Formula: C24 H34 O6
• Calculated formula: C24 H34 O6
• SMILES: O1CCOC21[C@]([C@@]1([C@@H](CC2)[C@H]2C(=CC1)[C@]13O[C@@]1(CC2)CC1(OCCO1)CC3)C)(O)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: 7.272 ± 0.0015 Å
• b: 12.369 ± 0.003 Å
• c: 12.296 ± 0.003 Å
• α: 90°
• β: 105.99 ± 0.03°
• γ: 90°
• Cell volume: 1063.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1439
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No