Information card for entry 4516488

Structure parameters

• Chemical name: 1-[(E)-({4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}iminio)methyl] naphthalen-2-olate
• Formula: C21 H17 N3 O4 S
• Calculated formula: C21 H17 N3 O4 S
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1ccc(/[NH+]=C/c2c([O-])ccc3ccccc23)cc1
• Title of publication: Polymorphism in a Sulfamethoxazole Derivative: Coexistence of Five Polymorphs in Methanol at Room Temperature
• Authors of publication: Tahir, Muhammad Nawaz; Shafiq, Zahid; Shad, Hazoor Ahmad; Zia-ur-Rehman,; Karim, Abdul; Naseer, Muhammad Moazzam
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 4750
• a: 8.3554 ± 0.0007 Å
• b: 10.0022 ± 0.0008 Å
• c: 12.7955 ± 0.001 Å
• α: 67.259 ± 0.004°
• β: 80.749 ± 0.004°
• γ: 86.833 ± 0.004°
• Cell volume: 973.37 ± 0.14 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: 0.0891
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No