Information card for entry 4502457

Structure parameters

• Common name: spironolactone saccharin 1/3 hydrate
• Chemical name: 7a-Acetylthio-3-oxo-17a-pregn-4-ene-21,17- carbolactone
• Formula: C24 H32.67 O4.33 S
• Calculated formula: C24 H32 O4.33333 S
• 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.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: 14.0133 ± 0.0003 Å
• b: 15.6692 ± 0.0003 Å
• c: 30.9146 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6788.1 ± 0.2 ų
• Cell temperature: 223.2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No