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Information card for entry 2235465
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| Coordinates | 2235465.cif |
|---|---|
| Structure factors | 2235465.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4<i>Z</i>)-4-[(2<i>E</i>)-1-Hydroxy-3-(3-nitrophenyl)prop-2-en-1-ylidene]- 3-methyl-1-(4-methylphenyl)-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
|---|---|
| Formula | C20 H17 N3 O4 |
| Calculated formula | C20 H17 N3 O4 |
| SMILES | O=C1N(N=C(C)C\1=C(\O)/C=C/c1cc(N(=O)=O)ccc1)c1ccc(cc1)C |
| Title of publication | (4<i>Z</i>)-4-[(2<i>E</i>)-1-Hydroxy-3-(3-nitrophenyl)prop-2-en-1-ylidene]-3-methyl-1-(4-methylphenyl)-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
| Authors of publication | Chaudhry, Faryal; Tahir, M. Nawaz; Khan, Misbahul Ain; Ather, Abdul Qayyum; Asif, Nadia |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2044 |
| a | 19.8712 ± 0.0016 Å |
| b | 12.1917 ± 0.001 Å |
| c | 16.733 ± 0.002 Å |
| α | 90° |
| β | 121.188 ± 0.004° |
| γ | 90° |
| Cell volume | 3467.9 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.116 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1426 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181276 (current) | 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 2/23/54. |
2235465.cif 2235465.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. |
2235465.cif 2235465.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235465.cif 2235465.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. | 2235465.cif 2235465.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235465.cif 2235465.hkl |
| 63934 | 2012-08-10 | cif/ Adding structures of 2235465 via cif-deposit CGI script. |
2235465.cif |
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Users of the data should acknowledge the original authors of the
structural data.