Information card for entry 4516948

Structure parameters

• Formula: C28 H28 Cl2 N4 O5 S
• Calculated formula: C28 H28 Cl2 N4 O5 S
• SMILES: Clc1ccc([n+]2c3c(nc4c2cc(NC(C)C)c(Nc2ccc(Cl)cc2)c4)cccc3)cc1.S(=O)(=O)([O-])O.OC
• Title of publication: Role of Biorelevant Dissolution Media in the Selection of Optimal Salt Forms of Oral Drugs: Maximizing the Gastrointestinal Solubility and in Vitro Activity of the Antimicrobial Molecule, Clofazimine.
• Authors of publication: Bannigan, Pauric; Durack, Edel; Madden, Conor; Lusi, Matteo; Hudson, Sarah P.
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 12
• Pages of publication: 8969 - 8981
• a: 18.9579 ± 0.0011 Å
• b: 15.4754 ± 0.0009 Å
• c: 20.0404 ± 0.0012 Å
• α: 90°
• β: 100.36 ± 0.002°
• γ: 90°
• Cell volume: 5783.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No