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Information card for entry 4505398
Preview
Coordinates | 4505398.cif |
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Original paper (by DOI) | HTML |
Chemical name | 6-amino-2-(4-methoxyphenylsulfonylimino)-1,2-dihydropyridine |
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Formula | C12 H13 N3 O3 S |
Calculated formula | C12 H13 N3 O3 S |
SMILES | S(=O)(=O)(N=c1[nH]c(N)ccc1)c1ccc(OC)cc1 |
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 | 10.614 ± 0.003 Å |
b | 18.276 ± 0.005 Å |
c | 27.402 ± 0.007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5315 ± 2 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.1106 |
Residual factor for significantly intense reflections | 0.1024 |
Weighted residual factors for significantly intense reflections | 0.2517 |
Weighted residual factors for all reflections included in the refinement | 0.256 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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