Information card for entry 2013387

Structure parameters

• Chemical name: 17β-Ethoxy-3-methoxy-8-isoestra-1,3,5(10)-triene
• Formula: C21 H30 O2
• Calculated formula: C21 H30 O2
• SMILES: O(c1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OCC)C)C.O(c1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@H]2OCC)C)C
• Title of publication: 17β-Ethoxy-3-methoxy-8-isoestra-1,3,5(10)-triene
• Authors of publication: Starova, Galina Leonidovna; Egorov, Maxim Sergeevitch; Vasiljeva, Evgenija Sergeevna; Shavva, Alexandr Grigorievitch
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o451 - o453
• a: 14.316 ± 0.002 Å
• b: 7.7313 ± 0.0011 Å
• c: 17.678 ± 0.003 Å
• α: 90°
• β: 112.43°
• γ: 90°
• Cell volume: 1808.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1961
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 0.759
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes