Information card for entry 4512202

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: O=C(CCCC)O[C@@H]1[C@]2(CC[C@H]3[C@@H](CCc4cc(ccc34)O)[C@@H]2CC1)C
• 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: 7.5539 ± 0.0012 Å
• b: 18.667 ± 0.003 Å
• c: 14.092 ± 0.002 Å
• α: 90°
• β: 90.402 ± 0.008°
• γ: 90°
• Cell volume: 1987 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0421
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No