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Information card for entry 2239880
Preview
| Coordinates | 2239880.cif |
|---|---|
| Structure factors | 2239880.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>Z</i>)-1-(3,4-Dichlorophenyl)-3-methyl-4-[(naphthalen-1-ylamino)(<i>p</i>-tolyl)methylidene]-1<i>H</i>-pyrrol-5(4<i>H</i>)-one |
|---|---|
| Formula | C28 H21 Cl2 N3 O |
| Calculated formula | C28 H21 Cl2 N3 O |
| SMILES | N1(N=C(/C(C1=O)=C(/Nc1cccc2c1cccc2)c1ccc(cc1)C)C)c1ccc(Cl)c(Cl)c1 |
| Title of publication | Crystal structure of (<i>Z</i>)-1-(3,4-dichlorophenyl)-3-methyl-4-[(naphthalen-1-ylamino)(<i>p</i>-tolyl)methylidene]-1<i>H</i>-pyrrol-5(4<i>H</i>)-one |
| Authors of publication | Sharma, Naresh; Parihar, Sanjay; Jadeja, R.N.; Kant, Rajni; Gupta, Vivek K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o955 - o956 |
| a | 11.4621 ± 0.0008 Å |
| b | 16.9351 ± 0.0011 Å |
| c | 12.2704 ± 0.0009 Å |
| α | 90° |
| β | 97.478 ± 0.006° |
| γ | 90° |
| Cell volume | 2361.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0942 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.1106 |
| Weighted residual factors for all reflections included in the refinement | 0.1374 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239880.cif 2239880.hkl |
| 181317 | 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 2/23/98. |
2239880.cif 2239880.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. |
2239880.cif 2239880.hkl |
| 121862 | 2014-08-10 | cif/ hkl/ Adding structures of 2239880 via cif-deposit CGI script. |
2239880.cif 2239880.hkl |
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