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Information card for entry 4516486
Preview
Coordinates | 4516486.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1-[(E)-({4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}iminio)methyl] naphthalen-2-olate |
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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 | 27.545 ± 0.002 Å |
b | 12.0217 ± 0.001 Å |
c | 13.7703 ± 0.001 Å |
α | 90° |
β | 118.646 ± 0.004° |
γ | 90° |
Cell volume | 4001.7 ± 0.6 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
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 | 0.1344 |
Residual factor for significantly intense reflections | 0.0578 |
Weighted residual factors for significantly intense reflections | 0.1065 |
Weighted residual factors for all reflections included in the refinement | 0.132 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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