Information card for entry 2237785

Structure parameters

• Chemical name: (<i>Z</i>)-3β-(2-Chloroanilino)-17(20)-pregnene
• Formula: C27 H38 Cl N
• Calculated formula: C27 H38 Cl N
• SMILES: C/C=C1/CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)Nc1ccccc1Cl
• Title of publication: (<i>Z</i>)-3β-(2-Chloroanilino)-17(20)-pregnene
• Authors of publication: Hu, Jun-yi; Wang, Jiang; Xu, Ying-qian; Gao, Yun; Xiao, Guo-yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o635
• a: 7.281 ± 0.001 Å
• b: 17.467 ± 0.002 Å
• c: 9.131 ± 0.0012 Å
• α: 90°
• β: 106.447 ± 0.007°
• γ: 90°
• Cell volume: 1113.7 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0375
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes