Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237757
Preview
| Coordinates | 2237757.cif |
|---|---|
| Structure factors | 2237757.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(4-Fluorophenyl)-6-methylamino-5-nitro-2-phenyl-4<i>H</i>-pyran-3-carbonitrile |
|---|---|
| Formula | C19 H14 F N3 O3 |
| Calculated formula | C19 H14 F N3 O3 |
| SMILES | C1(=C(C(C(=C(NC)O1)N(=O)=O)c1ccc(cc1)F)C#N)c1ccccc1 |
| Title of publication | 4-(4-Fluorophenyl)-6-methylamino-5-nitro-2-phenyl-4<i>H</i>-pyran-3-carbonitrile |
| Authors of publication | Vishnupriya, R.; Suresh, J.; Sivakumar, S.; Kumar, R. Ranjith; Lakshman, P. L. Nilantha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o687 - o688 |
| a | 9.3898 ± 0.0003 Å |
| b | 9.9752 ± 0.0003 Å |
| c | 11.1324 ± 0.0003 Å |
| α | 98.765 ± 0.001° |
| β | 113.991 ± 0.001° |
| γ | 109.52 ± 0.001° |
| Cell volume | 846.09 ± 0.05 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 | 0.0505 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1102 |
| Weighted residual factors for all reflections included in the refinement | 0.1179 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181299 (current) | 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 2/23/77. |
2237757.cif 2237757.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. |
2237757.cif 2237757.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. |
2237757.cif 2237757.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237757.cif 2237757.hkl |
| 86421 | 2013-07-11 | cif/ Adding structures of 2237757 via cif-deposit CGI script. |
2237757.cif |
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.