Information card for entry 4503236

Structure parameters

• Common name: Terbutaline sulfate monohydrate
• Chemical name: bis-[1-(3,3-dihydroxyphenyl)-2-tert-butylaminoethanol] sulfate monohydrate
• Formula: C24 H42 N2 O11 S
• Calculated formula: C24 H42 N2 O11 S
• SMILES: S(=O)(=O)([O-])[O-].Oc1cc(cc(O)c1)C(O)C[NH2+]C(C)(C)C.Oc1cc(cc(O)c1)C(O)C[NH2+]C(C)(C)C.O
• Title of publication: Characterization of Polymorphs and Solvates of Terbutaline Sulfate
• Authors of publication: Harris, Robin K.; Hodgkinson, Paul; Larsson, Tomas; Muruganantham, Amsaveni; Ymén, Ingvar; Yufit, Dmitry S.; Zorin, Vadim
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 80
• a: 10.1636 ± 0.0002 Å
• b: 11.7839 ± 0.0003 Å
• c: 13.1905 ± 0.0003 Å
• α: 64.02 ± 0.01°
• β: 89.97 ± 0.01°
• γ: 87.46 ± 0.01°
• Cell volume: 1418.43 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No