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Information card for entry 2241186
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| Coordinates | 2241186.cif |
|---|---|
| Structure factors | 2241186.hkl |
| Original IUCr paper | HTML |
| Common name | 5-(5-Chloro-2-hydroxybenzoyl)-2-(2-methyl-1<i>H</i>-indol-3-yl)nicotinonitrile |
|---|---|
| Chemical name | 5-(5-Chloro-2-hydroxybenzoyl)-2-(2-methyl-1<i>H</i>-indol-3-yl)pyridine-3-carbonitrile |
| Formula | C22 H14 Cl N3 O2 |
| Calculated formula | C22 H14 Cl N3 O2 |
| SMILES | c1(ccc(cc1C(=O)c1cnc(c(c1)C#N)c1c(C)[nH]c2ccccc12)Cl)O |
| Title of publication | Crystal structure of 5-(5-chloro-2-hydroxybenzoyl)-2-(2-methyl-1<i>H</i>-indol-3-yl)nicotinonitrile |
| Authors of publication | Vimala, G.; Poomathi, N.; AaminaNaaz, Y.; Perumal, P. T.; SubbiahPandi, A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o822 - o823 |
| a | 16.0673 ± 0.0015 Å |
| b | 7.4804 ± 0.0007 Å |
| c | 17.0159 ± 0.0015 Å |
| α | 90° |
| β | 113.452 ± 0.003° |
| γ | 90° |
| Cell volume | 1876.2 ± 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 | 0.085 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.1477 |
| Weighted residual factors for all reflections included in the refinement | 0.1701 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181912 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241186.cif 2241186.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241186.cif 2241186.hkl |
| 160587 | 2015-10-07 | cif/ hkl/ Adding structures of 2241186 via cif-deposit CGI script. |
2241186.cif 2241186.hkl |
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Users of the data should acknowledge the original authors of the
structural data.