Information card for entry 4502455

Structure parameters

• Common name: spironolactone saccharin 1:1 cocrystal hemihydrate
• Chemical name: 7a-Acetylthio-3-oxo-17a-pregn-4-ene-21,17- carbolactone 1,1-Dioxo-1,2-benzothiazol-3-one hemihydrate
• Formula: C31 H38 N O7.5 S2
• Calculated formula: C31 H37 N O7.5 S2
• SMILES: S([C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@H]1[C@](CC2)([C@@]2(OC(=O)CC2)CC1)C)C)C(=O)C.S1(=O)(=O)NC(=O)c2ccccc12.O
• Title of publication: A Spironolactone−Saccharin 1:1 Cocrystal Hemihydrate
• Authors of publication: Takata, Noriyuki; Takano, Ryusuke; Uekusa, Hidehiro; Hayashi, Yoshiki; Terada, Katsuhide
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 2116
• a: 25.2695 ± 0.0005 Å
• b: 6.40931 ± 0.00012 Å
• c: 22.1631 ± 0.0004 Å
• α: 90°
• β: 120.868 ± 0.0008°
• γ: 90°
• Cell volume: 3081.08 ± 0.1 ų
• Cell temperature: 298.2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.2252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No