Information card for entry 8102222

Structure parameters

• Chemical name: (8S*,9S*,13S*,14R*,17S*)-estra-1(10),2,4,6-tetraene-14,17-diol monohydrate
• Formula: C18 H24 O3
• Calculated formula: C18 H24 O3
• SMILES: O[C@]12[C@H]3C=Cc4ccccc4[C@H]3CC[C@]1([C@@H](O)CC2)C.O.O[C@@]12[C@@H]3C=Cc4ccccc4[C@@H]3CC[C@@]1([C@H](O)CC2)C.O
• Title of publication: Crystal structure of (8S*,9S*,13S*,14R*,17S*)-estra-1(10),2,4,6-tetraene- 14,17-diol monohydrate, C~18~H~22~O~2~ · H~2~O
• Authors of publication: Wefelscheid, Ulrike K.; Brüdgam, Irene; Hartl, Hans; Reißig, Hans-Ulrich
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 4
• Pages of publication: 467 - 468
• a: 11.9945 ± 0.0019 Å
• b: 17.309 ± 0.003 Å
• c: 7.4999 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1557.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No