Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240318
Preview
| Coordinates | 2240318.cif |
|---|---|
| Structure factors | 2240318.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>Z</i>)-4-[1-(4-Acetylanilino)ethylidene]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
|---|---|
| Formula | C20 H19 N3 O2 |
| Calculated formula | C20 H19 N3 O2 |
| SMILES | c1(ccccc1)N1C(=O)/C(C(=N1)C)=C(\Nc1ccc(cc1)C(=O)C)C |
| Title of publication | Crystal structure of (<i>Z</i>)-4-[1-(4-acetylanilino)ethylidene]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one |
| Authors of publication | Mahfouz, Refaat M.; Demircioğlu, Zeynep; Abbady, Mohamed S.; Büyükgüngör, Orhan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | 94 - 96 |
| a | 11.8549 ± 0.0004 Å |
| b | 11.607 ± 0.0005 Å |
| c | 13.1591 ± 0.0005 Å |
| α | 90° |
| β | 107.425 ± 0.003° |
| γ | 90° |
| Cell volume | 1727.6 ± 0.12 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.069 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1172 |
| Weighted residual factors for all reflections included in the refinement | 0.1264 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240318.cif 2240318.hkl |
| 181323 | 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 2/24/03. |
2240318.cif 2240318.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. |
2240318.cif 2240318.hkl |
| 128871 | 2014-12-21 | cif/ hkl/ Adding structures of 2240318 via cif-deposit CGI script. |
2240318.cif 2240318.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.