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Information card for entry 2227272
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| Coordinates | 2227272.cif |
|---|---|
| Structure factors | 2227272.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Acetyl-5-methyl-1-(4-methylphenyl)-1<i>H</i>-pyrazole-4-carboxamide |
|---|---|
| Formula | C14 H15 N3 O2 |
| Calculated formula | C14 H15 N3 O2 |
| SMILES | Cc1ccc(cc1)n1nc(c(c1C)C(=O)N)C(=O)C |
| Title of publication | 3-Acetyl-5-methyl-1-(4-methylphenyl)-1<i>H</i>-pyrazole-4-carboxamide |
| Authors of publication | Abdel-Aziz, Hatem A.; Bari, Ahmed; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o3010 |
| a | 5.0521 ± 0.0006 Å |
| b | 10.4068 ± 0.0013 Å |
| c | 12.6558 ± 0.0016 Å |
| α | 103.295 ± 0.002° |
| β | 95.338 ± 0.002° |
| γ | 100.072 ± 0.002° |
| Cell volume | 631.39 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0821 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1224 |
| Weighted residual factors for all reflections included in the refinement | 0.1524 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181193 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/72. |
2227272.cif 2227272.hkl |
| 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. |
2227272.cif 2227272.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227272.cif 2227272.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. | 2227272.cif 2227272.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227272.cif 2227272.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227272.cif 2227272.hkl |
| 4309 | 2010-12-17 | ../uploads/cif-deposit/cod/cif Adding structures of 2227272 via cif-deposit CGI script. |
2227272.cif |
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Users of the data should acknowledge the original authors of the
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