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Information card for entry 2018989
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| Coordinates | 2018989.cif |
|---|---|
| Structure factors | 2018989.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(4-Chlorophenyl)-6-methylamino-5-nitro-2-phenyl-4<i>H</i>-pyran-3-carbonitrile |
|---|---|
| Formula | C19 H14 Cl N3 O3 |
| Calculated formula | C19 H14 Cl N3 O3 |
| SMILES | C1(=C(C(C(=C(NC)O1)N(=O)=O)c1ccc(cc1)Cl)C#N)c1ccccc1 |
| Title of publication | N—H···O and N—H···N interactions in three pyran derivatives |
| Authors of publication | Vishnupriya, R.; Suresh, J.; Sivakumar, S.; Kumar, R. Ranjith |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | 642 - 646 |
| a | 9.4556 ± 0.0002 Å |
| b | 9.9562 ± 0.0002 Å |
| c | 11.1806 ± 0.0003 Å |
| α | 95.81 ± 0.001° |
| β | 111.785 ± 0.001° |
| γ | 109.362 ± 0.001° |
| Cell volume | 891.39 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0563 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1208 |
| Weighted residual factors for all reflections included in the refinement | 0.1299 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180858 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/89. |
2018989.cif 2018989.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018989.cif 2018989.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2018989.cif 2018989.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018989.cif 2018989.hkl |
| 86669 | 2013-07-11 | cif/ Adding structures of 2018987, 2018988, 2018989 via cif-deposit CGI script. |
2018989.cif |
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Users of the data should acknowledge the original authors of the
structural data.