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Information card for entry 2240881
Preview
| Coordinates | 2240881.cif |
|---|---|
| Structure factors | 2240881.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(6-Chloro-4-oxo-4<i>H</i>-chromen-3-yl)-2-methylamino-3-nitro-4<i>H</i>,5<i>H</i>-pyrano[3,2-<i>c</i>]chromen-5-one chloroform monosolvate |
|---|---|
| Formula | C23 H14 Cl4 N2 O7 |
| Calculated formula | C23 H14 Cl4 N2 O7 |
| SMILES | c1(=O)c2c(c3c(cccc3)o1)OC(=C(C2c1c(=O)c2cc(ccc2oc1)Cl)N(=O)=O)NC.C(Cl)(Cl)Cl |
| Title of publication | Crystal structure of 4-(6-chloro-4-oxo-4<i>H</i>-chromen-3-yl)-2-methylamino-3-nitro-4<i>H</i>,5<i>H</i>-pyrano[3,2-<i>c</i>]chromen-5-one chloroform monosolvate |
| 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 | 7 |
| Pages of publication | o512 - o513 |
| a | 8.3716 ± 0.0002 Å |
| b | 11.6435 ± 0.0003 Å |
| c | 13.1018 ± 0.0004 Å |
| α | 86.455 ± 0.001° |
| β | 88.251 ± 0.001° |
| γ | 69.841 ± 0.001° |
| Cell volume | 1196.51 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0661 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.1429 |
| Weighted residual factors for all reflections included in the refinement | 0.1541 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240881.cif 2240881.hkl |
| 139740 | 2015-06-28 | cif/ hkl/ Adding structures of 2240881 via cif-deposit CGI script. |
2240881.cif 2240881.hkl |
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