Information card for entry 4516484

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: 12.1116 ± 0.0018 Å
• b: 11.2257 ± 0.0015 Å
• c: 14.8557 ± 0.0018 Å
• α: 90°
• β: 94.573 ± 0.005°
• γ: 90°
• Cell volume: 2013.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1173
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No