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Information card for entry 4505399
Preview
Coordinates | 4505399.cif |
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Original paper (by DOI) | HTML |
Chemical name | 6-amino-2-(4-nitrophenylsulfonylimino)-1,2-dihydropyridine |
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Formula | C11 H12 N4 O5 S |
Calculated formula | C11 H12 N4 O5 S |
SMILES | S(=O)(=O)(N=c1[nH]c(N)ccc1)c1ccc(N(=O)=O)cc1.O |
Title of publication | Structural Variations and Polymorphism of Some Derivatives of 6-Amino-2-phenylsulfonylimino- 1,2-dihydropyridine |
Authors of publication | Kirchner, Michael T.; Reddy, L. Sreenivas; Desiraju, Gautam R.; Jetti, Ram K. R.; Boese, Roland |
Journal of publication | Crystal Growth & Design |
Year of publication | 2004 |
Journal volume | 4 |
Journal issue | 4 |
Pages of publication | 701 |
a | 14.663 ± 0.016 Å |
b | 12.276 ± 0.016 Å |
c | 7.589 ± 0.011 Å |
α | 90° |
β | 96.16 ± 0.09° |
γ | 90° |
Cell volume | 1358 ± 3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.1054 |
Residual factor for significantly intense reflections | 0.0781 |
Weighted residual factors for significantly intense reflections | 0.2024 |
Weighted residual factors for all reflections included in the refinement | 0.2323 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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