Information card for entry 2005263

Structure parameters

• Common name: β-Estradiol 3-benzoate
• Chemical name: (17β)-Estra-1,3,5(10)-triene-3,17-diol 3-benzoate
• Formula: C25 H28 O3
• Calculated formula: C25 H28 O3
• SMILES: c1cc(cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@H]1O)C)OC(=O)c1ccccc1
• Title of publication: 17β-Estradiol 3-Benzoate
• Authors of publication: Bolaños-García, V. M.; Juárez-Martínez, G.; Panneerselvam, K.; Soriano-García, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 1997 - 2000
• a: 6.41 ± 0.003 Å
• b: 13.34 ± 0.004 Å
• c: 23.851 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2039.5 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0369
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for all reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.0936
• Goodness-of-fit parameter for all reflections: 1.039
• Goodness-of-fit parameter for significantly intense reflections: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No