Information card for entry 2239784

Structure parameters

• Common name: Bis(17-β-estradiol 3-methyl ether) oxalate diester
• Chemical name: Bis[3-methoxy-17β-estra-1,3,5(10)-trien-17-yl] oxalate
• Formula: C40 H50 O6
• Calculated formula: C40 H50 O6
• SMILES: c1cc(cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@H]1OC(=O)C(=O)O[C@@H]1[C@]2(CC[C@H]3[C@@H](CCc4cc(ccc34)OC)[C@@H]2CC1)C)C)OC
• Title of publication: Crystal structure of bis[3-methoxy-17β-estra-1,3,5(10)-trien-17-yl] oxalate
• Authors of publication: Harrison, William T. A.; Nahar, Lutfun; Turner, Alan B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: 62 - 64
• a: 7.8559 ± 0.0004 Å
• b: 14.1579 ± 0.001 Å
• c: 29.888 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3324.2 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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 all reflections: 0.1555
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes