Information card for entry 1554745

Structure parameters

• Formula: C24 H34 O5
• Calculated formula: C24 H34 O5
• SMILES: O1CCOC21CC[C@@H]1[C@@]([C@@]2(O)C)(CC=C2[C@H]1CCC1=C2CCC2(OCCO2)C1)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: 7.323 ± 0.0015 Å
• b: 12.384 ± 0.003 Å
• c: 12.233 ± 0.002 Å
• α: 90°
• β: 106.42 ± 0.03°
• γ: 90°
• Cell volume: 1064.1 ± 0.4 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: 0.0928
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No