Information card for entry 1548360

Structure parameters

• Common name: none
• Chemical name: 2-methoxyestradiol-3,17-O,O-bis-sulfamate hemihydrate
• Formula: C19 H29 N2 O7.5 S2
• Calculated formula: C19 H28 N2 O7.5 S2
• SMILES: S(=O)(=O)(O[C@@H]1[C@]2(CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)N)c(OC)cc34)[C@@H]2CC1)C)N.O
• 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: 9.499 ± 0.0013 Å
• b: 10.5848 ± 0.0015 Å
• c: 43.643 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4388.1 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No