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Information card for entry 2239593
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| Coordinates | 2239593.cif |
|---|---|
| Structure factors | 2239593.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 7,7-Dimethyl-2-methylamino-4-(4-methylphenyl)-3-nitro-7,8-dihydro-4<i>H</i>-chromen-5(6<i>H</i>)-one |
|---|---|
| Formula | C19 H22 N2 O4 |
| Calculated formula | C19 H22 N2 O4 |
| SMILES | c1(ccc(cc1)C1C(=C(NC)OC2=C1C(=O)CC(C)(C)C2)N(=O)=O)C |
| Title of publication | 7,7-Dimethyl-2-methylamino-4-(4-methylphenyl)-3-nitro-7,8-dihydro-4<i>H</i>-chromen-5(6<i>H</i>)-one |
| Authors of publication | Inglebert, S. Antony; Kamalraja, Jayabal; Sethusankar, K.; Perumal, Paramasivam T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o710 - o711 |
| a | 9.4373 ± 0.0005 Å |
| b | 15.8487 ± 0.0008 Å |
| c | 12.1414 ± 0.0006 Å |
| α | 90° |
| β | 105.122 ± 0.001° |
| γ | 90° |
| Cell volume | 1753.09 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0519 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1176 |
| Weighted residual factors for all reflections included in the refinement | 0.1287 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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. |
2239593.cif 2239593.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239593.cif 2239593.hkl |
| 181314 | 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 2/23/95. |
2239593.cif 2239593.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. |
2239593.cif 2239593.hkl |
| 114413 | 2014-05-24 | cif/ hkl/ Adding structures of 2239593 via cif-deposit CGI script. |
2239593.cif 2239593.hkl |
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