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Information card for entry 2240426
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| Coordinates | 2240426.cif |
|---|---|
| Structure factors | 2240426.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (4<i>Z</i>)-4-{[(2-Chlorophenyl)amino](furan-2-yl)methylidene}-3-methyl-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-5-one |
|---|---|
| Formula | C21 H16 Cl N3 O2 |
| Calculated formula | C21 H16 Cl N3 O2 |
| SMILES | c1(ccccc1)N1C(=O)/C(C(=N1)C)=C(\Nc1ccccc1Cl)c1ccco1 |
| Title of publication | Crystal structure of (4<i>Z</i>)-4-{[(2-chlorophenyl)amino](furan-2-yl)methylidene}-3-methyl-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-5-one |
| Authors of publication | Zhang, Heng-Qiang; Yang, Xing; Wu, Qiong; Chen, Hong-Li |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | o177 - o178 |
| a | 17.1008 ± 0.0016 Å |
| b | 12.4737 ± 0.0012 Å |
| c | 17.907 ± 0.0017 Å |
| α | 90° |
| β | 111.276 ± 0.002° |
| γ | 90° |
| Cell volume | 3559.4 ± 0.6 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0501 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0873 |
| Weighted residual factors for all reflections included in the refinement | 0.0945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240426.cif 2240426.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240426.cif 2240426.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240426.cif 2240426.hkl |
| 131804 | 2015-02-13 | cif/ hkl/ Adding structures of 2240426 via cif-deposit CGI script. |
2240426.cif 2240426.hkl |
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Users of the data should acknowledge the original authors of the
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