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Information card for entry 2225476
Preview
| Coordinates | 2225476.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(2-Chlorophenyl)-3-methylbenzamide |
|---|---|
| Formula | C14 H12 Cl N O |
| Calculated formula | C14 H12 Cl N O |
| SMILES | Cc1cccc(c1)C(=O)Nc1ccccc1Cl |
| Title of publication | <i>N</i>-(2-Chlorophenyl)-3-methylbenzamide |
| Authors of publication | Rodrigues, Vinola Zeena; Tokarčík, Miroslav; Gowda, B. Thimme; Kožíšek, Jozef |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o891 |
| a | 9.9972 ± 0.0003 Å |
| b | 4.9124 ± 0.0001 Å |
| c | 24.6662 ± 0.0007 Å |
| α | 90° |
| β | 100.248 ± 0.003° |
| γ | 90° |
| Cell volume | 1192.04 ± 0.06 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0451 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2225476.cif |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2225476.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225476.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225476.cif |
| 1144 | 2010-05-03 | cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition. |
2225476.cif |
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