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Information card for entry 4505396
Preview
| Coordinates | 4505396.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 6-amino-2-(4-methylphenylsulfonylimino)-1,2-dihydropyridine |
|---|---|
| Formula | C12 H13 N3 O2 S |
| Calculated formula | C12 H13 N3 O2 S |
| SMILES | O=S(=O)(N=c1[nH]c(ccc1)N)c1ccc(cc1)C |
| 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 | 10.834 ± 0.003 Å |
| b | 17.749 ± 0.004 Å |
| c | 26.473 ± 0.007 Å |
| α | 90° |
| β | 94.531 ± 0.007° |
| γ | 90° |
| Cell volume | 5075 ± 2 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 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 | 0.1747 |
| Residual factor for significantly intense reflections | 0.0737 |
| Weighted residual factors for significantly intense reflections | 0.1813 |
| Weighted residual factors for all reflections included in the refinement | 0.2601 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.899 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505396.cif |
| 179588 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/53. |
4505396.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505396.cif |
| 51413 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505388, 4505389, 4505390, 4505391, 4505392, 4505393, 4505394, 4505395, 4505396, 4505397, 4505398, 4505399 via cif-deposit CGI script. |
4505396.cif |
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Users of the data should acknowledge the original authors of the
structural data.