Information card for entry 2003300

Structure parameters

• Formula: C23 H30 O4
• Calculated formula: C23 H30 O4
• SMILES: CC#C[C@@]1(O)CC[C@H]2[C@@]1(C)CC=C1[C@@H]2CC[C@@]23[C@]1(CCC1(C3)OCCO1)O2
• Title of publication: Structural Studies of Intermediates in the Synthesis of Mifepristone (RU 486). II. Structure of a β-Epoxy Steroid
• Authors of publication: Bidya Sagar, M.; Ravikumar, K.; Rama Rao, A. V.; Machender Reddy, M.; Singh, A. K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 3
• Pages of publication: 451 - 454
• a: 8.877 ± 0.002 Å
• b: 12.179 ± 0.003 Å
• c: 9.734 ± 0.002 Å
• α: 90°
• β: 106.11 ± 0.02°
• γ: 90°
• Cell volume: 1011 ± 0.4 ų
• Cell temperature: 294 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 significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.053
• Goodness-of-fit parameter for significantly intense reflections: 0.952
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No