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Information card for entry 2237493
Preview
| Coordinates | 2237493.cif |
|---|---|
| Structure factors | 2237493.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-(3,4-Dichlorophenyl)-<i>N</i>-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro- 1<i>H</i>-pyrazol-4-yl)acetamide |
|---|---|
| Formula | C19 H17 Cl2 N3 O2 |
| Calculated formula | C19 H17 Cl2 N3 O2 |
| SMILES | Clc1cc(ccc1Cl)CC(=O)Nc1c(n(n(c1=O)c1ccccc1)C)C |
| Title of publication | 2-(3,4-Dichlorophenyl)-<i>N</i>-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)acetamide |
| Authors of publication | Mahan, Aneeka; Butcher, Ray J.; Nayak, Prakash S.; Narayana, B.; Yathirajan, H. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o402 - o403 |
| a | 17.2064 ± 0.0008 Å |
| b | 20.7984 ± 0.0009 Å |
| c | 15.6102 ± 0.0007 Å |
| α | 90° |
| β | 101.213 ± 0.004° |
| γ | 90° |
| Cell volume | 5479.7 ± 0.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.2322 |
| Residual factor for significantly intense reflections | 0.1194 |
| Weighted residual factors for significantly intense reflections | 0.2654 |
| Weighted residual factors for all reflections included in the refinement | 0.3448 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
2237493.cif 2237493.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. |
2237493.cif 2237493.hkl |
| 181296 | 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 2/23/74. |
2237493.cif 2237493.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. |
2237493.cif 2237493.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237493.cif 2237493.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237493.cif 2237493.hkl |
| 78785 | 2013-04-02 | cif/ Adding structures of 2237493 via cif-deposit CGI script. |
2237493.cif |
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Users of the data should acknowledge the original authors of the
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