Information card for entry 2010312

Structure parameters

• Formula: C31 H41 N O4
• Calculated formula: C31 H41 N O4
• SMILES: CC#C[C@@]1(O)CC[C@H]2[C@@]1(C)C[C@@H](c1ccc(cc1)N(C)C)C1=C3CCC4(C[C@]3(CC[C@H]21)O)OCCO4
• Title of publication: Structural studies of intermediates in the synthesis of mifepristone (RU 486). I. An 11β-substituted steroid
• Authors of publication: Sagar, M.B.; Ravikumar, K.; Rao, A.V.R.; Reddy, M.M.; Singh, A.K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 2089 - 2093
• a: 9.997 ± 0.002 Å
• b: 12.78 ± 0.002 Å
• c: 21.163 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2703.8 ± 0.9 ų
• Cell temperature: 294 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 significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.051
• Goodness-of-fit parameter for significantly intense reflections: 1.38
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No