Information card for entry 7243581

Structure parameters

• Formula: C31 H37 N O7 S2
• Calculated formula: C31 H37 N O7 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)c2c1cccc2
• Title of publication: Desolvation induced crystal jumping: reversible hydration and dehydration of a spironolactone–saccharin cocrystal with water as the jumping-mate
• Authors of publication: Chen, Yifu; Jing, Bo; Chang, Zewei; Gong, Junbo
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 39
• Pages of publication: 6838 - 6842
• a: 25.208 ± 0.002 Å
• b: 6.3747 ± 0.0006 Å
• c: 21.98 ± 0.002 Å
• α: 90°
• β: 121.001 ± 0.001°
• γ: 90°
• Cell volume: 3027.5 ± 0.5 ų
• Cell temperature: 393 ± 1 K
• Ambient diffraction temperature: 393 ± 1 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 all reflections: 0.1712
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.199
• Weighted residual factors for all reflections included in the refinement: 0.2627
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No