Information card for entry 2003726

Structure parameters

• Formula: C20 H26 O3
• Calculated formula: C20 H26 O3
• SMILES: O=C1CC[C@H]2[C@@]1(C)CC=C1[C@@H]2CCC2=C1CCC1(C2)OCCO1
• Title of publication: Structural Studies of Intermediates in the Synthesis of Mifepristone (RU 486). III. 3,3-Ethylenedioxy-5(10),9(11)-estradien-17-one
• Authors of publication: Bidyasagar, M.; Ravikumar, K.; Rama Rao, A. V.; Sarma, B. V. N. B. S.; Singh, A. K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1327 - 1330
• a: 7.572 ± 0.001 Å
• b: 13.25 ± 0.002 Å
• c: 17.376 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1743.3 ± 0.4 ų
• Cell temperature: 293 K
• Number of distinct elements: 3
• 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: 0.041
• Weighted residual factors for significantly intense reflections: 0.049
• Goodness-of-fit parameter for significantly intense reflections: 1.088
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No