Information card for entry 2021115

Structure parameters

• Chemical name: 3,7α-Dihydroxyestra-1,3,5(10)-trien-17-one monohydrate
• Formula: C18 H24 O4
• Calculated formula: C18 H24 O4
• SMILES: Oc1ccc2c(c1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C.O
• Title of publication: Biotransformation, spectroscopic investigation, crystal structure and electrostatic properties of 3,7α-dihydroxyestra-1,3,5(10)-trien-17-one monohydrate studied using transferred electron-density parameters
• Authors of publication: Shahid, Ammara; Aziz, Ambreen; Noureen, Sajida; Ahmed, Maqsood; Yousuf, Sammer; Choudhary, Muhammad Iqbal
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 534 - 541
• a: 6.143 ± 0.003 Å
• b: 8.4833 ± 0.0017 Å
• c: 14.767 ± 0.003 Å
• α: 90°
• β: 91.94 ± 0.02°
• γ: 90°
• Cell volume: 769.1 ± 0.4 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: 0.0319
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes