Information card for entry 4512201

Structure parameters

• Common name: estra-1,3,5(10)-triene-3,17-diol(17?)-17-pentanoate
• Formula: C23 H32 O3
• Calculated formula: C23 H32 O3
• SMILES: c1cc(cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@H]1OC(=O)CCCC)C)O
• Title of publication: Temperature-Driven Isosymmetric Reversible Phase Transition of the Hormone Estradiol 17β Valerate
• Authors of publication: Ellena, Javier; de Paula, Karina; de Melo, Cristiane C.; da Silva, Cecília C. P.; Bezerra, Beatriz P.; Venâncio, Tiago; Ayala, Alejandro P.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 5700
• a: 7.3706 ± 0.0002 Å
• b: 19.8583 ± 0.0005 Å
• c: 13.9888 ± 0.0003 Å
• α: 90°
• β: 90.619 ± 0.002°
• γ: 90°
• Cell volume: 2047.39 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No