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Information card for entry 2237160
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| Coordinates | 2237160.cif |
|---|---|
| Structure factors | 2237160.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-(2,6-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 | Clc1c(c(Cl)ccc1)CC(=O)Nc1c(n(n(c1=O)c1ccccc1)C)C |
| Title of publication | 2-(2,6-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 | Butcher, Ray J.; Mahan, Aneeka; Nayak, P. S.; Narayana, B.; Yathirajan, H. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o46 - o47 |
| a | 20.3442 ± 0.0011 Å |
| b | 12.108 ± 0.0008 Å |
| c | 14.95 ± 0.0008 Å |
| α | 90° |
| β | 93.837 ± 0.005° |
| γ | 90° |
| Cell volume | 3674.3 ± 0.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0766 |
| Residual factor for significantly intense reflections | 0.0616 |
| Weighted residual factors for significantly intense reflections | 0.164 |
| Weighted residual factors for all reflections included in the refinement | 0.1845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2237160.cif 2237160.hkl |
| 181293 | 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 2/23/71. |
2237160.cif 2237160.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. |
2237160.cif 2237160.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237160.cif 2237160.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. | 2237160.cif 2237160.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237160.cif 2237160.hkl |
| 73381 | 2013-02-20 | cif/ Adding structures of 2237160 via cif-deposit CGI script. |
2237160.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.