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Information card for entry 2240374
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| Coordinates | 2240374.cif |
|---|---|
| Structure factors | 2240374.hkl |
| Original IUCr paper | HTML |
| Chemical name | Isobutyl 4-(2-chlorophenyl)-5-cyano-6-{(<i>E</i>)-[(dimethylamino)methylidene]amino}-2-methyl-4<i>H</i>-pyran-3-carboxylate |
|---|---|
| Formula | C21 H24 Cl N3 O3 |
| Calculated formula | C21 H24 Cl N3 O3 |
| SMILES | CN(C)/C=N/C1=C(C#N)C(C(=C(C)O1)C(=O)OCC(C)C)c1ccccc1Cl |
| Title of publication | Crystal structure of isobutyl 4-(2-chlorophenyl)-5-cyano-6-{(<i>E</i>)-[(dimethylamino)methylidene]amino}-2-methyl-4<i>H</i>-pyran-3-carboxylate |
| Authors of publication | Mohandas, T.; Kumar, C. Udhaya; Devi, S. Aruna; Prakasam, B. Arul; Sakthivel, P.; Vidhyasagar, T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | o101 - o102 |
| a | 15.6836 ± 0.0016 Å |
| b | 15.2523 ± 0.0013 Å |
| c | 9.3283 ± 0.0008 Å |
| α | 90° |
| β | 105.016 ± 0.002° |
| γ | 90° |
| Cell volume | 2155.2 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1253 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.1655 |
| Weighted residual factors for all reflections included in the refinement | 0.2173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| 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 |
2240374.cif 2240374.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. |
2240374.cif 2240374.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. |
2240374.cif 2240374.hkl |
| 129523 | 2015-01-11 | cif/ hkl/ Adding structures of 2240374 via cif-deposit CGI script. |
2240374.cif 2240374.hkl |
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Users of the data should acknowledge the original authors of the
structural data.