Information card for entry 1548359

Structure parameters

• Common name: 2-methoxyestradiol
• Chemical name: 17beta-2-methoxyestra-1,3,5(10)-triene-3,17-diol
• Formula: C19 H26 O3
• Calculated formula: C19 H26 O3
• SMILES: c1c(c(cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@H]1O)C)O)OC
• Title of publication: Thermal, X-ray Structural, and Dissolution Characteristics of Solid Forms Derived from the Anticancer Agents 2-Methoxyestradiol and 2-Methoxyestradiol-3,17-O,O-Bis-Sulfamate
• Authors of publication: Mino R. Caira; Susan A. Bourne; Halima Samsodien
• Journal of publication: Journal of Pharmaceutical Sciences
• Year of publication: 2015
• Journal volume: 104
• Pages of publication: 3418 - 3425
• a: 6.254 ± 0.0002 Å
• b: 11.2919 ± 0.0003 Å
• c: 11.5524 ± 0.0004 Å
• α: 90°
• β: 97.355 ± 0.001°
• γ: 90°
• Cell volume: 809.11 ± 0.04 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No