Information card for entry 4506995

Structure parameters

• Formula: C38 H41 Cl2 N O17 S
• Calculated formula: C38 H41 Cl2 N O17 S
• SMILES: Clc1c(OC)cc(OC)c2c1O[C@@]1(C(=CC(=O)C[C@H]1C)OC)C2=O.Clc1c(OC)cc(OC)c2c1O[C@]1(C2=O)C(=CC(=O)C[C@H]1C)OC.S1(=O)(=O)N=C(O)C=C(O1)C.O
• Title of publication: Cocrystal Hydrate of an Antifungal Drug, Griseofulvin, with Promising Physicochemical Properties
• Authors of publication: Aitipamula, Srinivasulu; Vangala, Venu R.; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 5858
• a: 8.708 ± 0.0017 Å
• b: 19.666 ± 0.004 Å
• c: 11.532 ± 0.002 Å
• α: 90°
• β: 96.7 ± 0.03°
• γ: 90°
• Cell volume: 1961.4 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No