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Information card for entry 2240985
Preview
| Coordinates | 2240985.cif |
|---|---|
| Structure factors | 2240985.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Methylamino-4-(6-methyl-4-oxo-4<i>H</i>-chromen-3-yl)-3-nitropyrano[3,2-<i>c</i>]chromen-5(4<i>H</i>)-one |
|---|---|
| Formula | C23 H16 N2 O7 |
| Calculated formula | C23 H16 N2 O7 |
| SMILES | c1(=O)c2c(c3c(cccc3)o1)OC(=C(C2c1coc2ccc(C)cc2c1=O)N(=O)=O)NC |
| Title of publication | Crystal structure of 2-methylamino-4-(6-methyl-4-oxo-4<i>H</i>-chromen-3-yl)-3-nitropyrano[3,2-<i>c</i>]chromen-5(4<i>H</i>)-one with an unknown solvate |
| Authors of publication | Raja, Rajamani; Kandhasamy, Subramani; Perumal, Paramasivam T.; SubbiahPandi, A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | o645 - o646 |
| a | 8.0828 ± 0.0002 Å |
| b | 11.2035 ± 0.0003 Å |
| c | 13.4718 ± 0.0003 Å |
| α | 68.58 ± 0.001° |
| β | 78.877 ± 0.001° |
| γ | 76.578 ± 0.001° |
| Cell volume | 1096.76 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0491 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.132 |
| Weighted residual factors for all reflections included in the refinement | 0.1357 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240985.cif 2240985.hkl |
| 181909 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240985.cif 2240985.hkl |
| 153371 | 2015-08-13 | cif/ hkl/ Adding structures of 2240985 via cif-deposit CGI script. |
2240985.cif 2240985.hkl |
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