Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238557
Preview
| Coordinates | 2238557.cif |
|---|---|
| Structure factors | 2238557.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (4<i>S</i>*)-2-Methylamino-3-nitro-4-(4-nitrophenyl)-5,6,7,8-tetrahydro-4<i>H</i>-chromen-5-one |
|---|---|
| Formula | C16 H15 N3 O6 |
| Calculated formula | C16 H15 N3 O6 |
| SMILES | c1cc(ccc1C1C2=C(CCCC2=O)OC(=C1N(=O)=O)NC)N(=O)=O |
| Title of publication | (4<i>S</i>*)-2-Methylamino-3-nitro-4-(4-nitrophenyl)-5,6,7,8-tetrahydro-4<i>H</i>-chromen-5-one |
| Authors of publication | Narayanan, P.; Kamalraja, Jayabal; Perumal, Paramasivam T.; Sethusankar, K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1380 - o1381 |
| a | 8.2587 ± 0.0003 Å |
| b | 8.7679 ± 0.0004 Å |
| c | 10.9346 ± 0.0005 Å |
| α | 101.616 ± 0.002° |
| β | 90.426 ± 0.002° |
| γ | 91.93 ± 0.002° |
| Cell volume | 775.05 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0525 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1178 |
| Weighted residual factors for all reflections included in the refinement | 0.1261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238557.cif 2238557.hkl |
| 181307 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/85. |
2238557.cif 2238557.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238557.cif 2238557.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238557.cif 2238557.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238557.cif 2238557.hkl |
| 88700 | 2013-10-02 | cif/ Adding structures of 2238557 via cif-deposit CGI script. |
2238557.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.