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Information card for entry 2233086
Preview
| Coordinates | 2233086.cif |
|---|---|
| Structure factors | 2233086.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4-Chloro-<i>N</i>-(2,3-dimethylphenyl)benzamide |
|---|---|
| Formula | C15 H14 Cl N O |
| Calculated formula | C15 H14 Cl N O |
| SMILES | C(=O)(c1ccc(cc1)Cl)Nc1c(c(ccc1)C)C |
| Title of publication | 4-Chloro-<i>N</i>-(2,3-dimethylphenyl)benzamide |
| Authors of publication | Rodrigues, Vinola Z.; Kameníček, Jiří; Gowda, B. Thimme; Kožíšek, Jozef |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o202 |
| a | 8.1082 ± 0.0008 Å |
| b | 19.5189 ± 0.0017 Å |
| c | 9.2943 ± 0.0009 Å |
| α | 90° |
| β | 111.957 ± 0.011° |
| γ | 90° |
| Cell volume | 1364.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 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 | 0.0781 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Weighted residual factors for all reflections included in the refinement | 0.1452 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2233086.cif 2233086.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233086.cif 2233086.hkl |
| 181252 | 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 2/23/30. |
2233086.cif 2233086.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. |
2233086.cif 2233086.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233086.cif 2233086.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233086.cif 2233086.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233086.cif 2233086.hkl |
| 32425 | 2012-02-09 | cif/2/ Correcting (post-deposition) author name misformatting in two range 2 CIFs. |
2233086.cif |
| 32140 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233086 via cif-deposit CGI script. |
2233086.cif |
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Users of the data should acknowledge the original authors of the
structural data.