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Information card for entry 2239827
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| Coordinates | 2239827.cif |
|---|---|
| Structure factors | 2239827.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>Z</i>)-3-Benzyloxy-6-[(2-hydroxy-5-methylanilino)methylidene]cyclohexa-2,4-dien-1-one |
|---|---|
| Formula | C21 H19 N O3 |
| Calculated formula | C21 H19 N O3 |
| SMILES | Oc1ccc(cc1N/C=C/1C(=O)C=C(OCc2ccccc2)C=C1)C |
| Title of publication | Crystal structure of (<i>Z</i>)-3-benzyloxy-6-[(2-hydroxy-5-methylanilino)methylidene]cyclohexa-2,4-dien-1-one |
| Authors of publication | Ghichi, Nadir; Benosmane, Ali; Benboudiaf, Ali; Merazig, Hocine |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o957 - o958 |
| a | 12.594 ± 0.005 Å |
| b | 9.303 ± 0.005 Å |
| c | 14.997 ± 0.005 Å |
| α | 90° |
| β | 96.402 ± 0.005° |
| γ | 90° |
| Cell volume | 1746.1 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1121 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.1282 |
| Weighted residual factors for all reflections included in the refinement | 0.1577 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239827.cif 2239827.hkl |
| 181317 | 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 2/23/98. |
2239827.cif 2239827.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. |
2239827.cif 2239827.hkl |
| 121809 | 2014-08-10 | cif/ hkl/ Adding structures of 2239827 via cif-deposit CGI script. |
2239827.cif 2239827.hkl |
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Users of the data should acknowledge the original authors of the
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