Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4505398
Preview
| Coordinates | 4505398.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 6-amino-2-(4-methoxyphenylsulfonylimino)-1,2-dihydropyridine |
|---|---|
| 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 |
| 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. |
4505398.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. |
4505398.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505398.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. |
4505398.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.