Information card for entry 4516950

Structure parameters

• Formula: C33 H30 Cl2 N4 O7
• Calculated formula: C33 H30 Cl2 N4 O7
• SMILES: Clc1ccc([n+]2c3c(nc4c2cc(NC(C)C)c(Nc2ccc(Cl)cc2)c4)cccc3)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]
• 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: 14.7409 ± 0.0006 Å
• b: 15.8211 ± 0.0006 Å
• c: 16.2514 ± 0.0007 Å
• α: 71.928 ± 0.001°
• β: 63.041 ± 0.001°
• γ: 70.747 ± 0.002°
• Cell volume: 3130.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1442
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No