Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4116204
Preview
| Coordinates | 4116204.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-[1-(4-Chlorophanylamino) ethylidene]-6-methyl-3H-pyran-2,4-dione |
|---|---|
| Formula | C14 H12 Cl N O3 |
| Calculated formula | C14 H12 Cl N O3 |
| SMILES | Clc1ccc(NC(=C2C(=O)C=C(OC2=O)C)C)cc1 |
| Title of publication | Evidence for Intramolecular N-H...O Resonance-Assisted Hydrogen Bonding in β-Enaminones and Related Heterodienes. A Combined Crystal-Structural, IR and NMR Spectroscopic, and Quantum-Mechanical Investigation |
| Authors of publication | Paola Gilli; Valerio Bertolasi; Valeria Ferretti; Gastone Gilli |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2000 |
| Journal volume | 122 |
| Pages of publication | 10405 - 10417 |
| a | 7.3373 ± 0.0005 Å |
| b | 8.2919 ± 0.0005 Å |
| c | 10.59 ± 0.009 Å |
| α | 98.525 ± 0.009° |
| β | 102.805 ± 0.005° |
| γ | 91.989 ± 0.007° |
| Cell volume | 619.8 ± 0.5 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.036 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for all reflections | 0.1074 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Goodness-of-fit parameter for all reflections | 1.162 |
| Goodness-of-fit parameter for significantly intense reflections | 1.164 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178933 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/62. |
4116204.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4116204.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4116204.cif |
| 70785 | 2013-01-05 | cif/ Adding structures of 4116204 via cif-deposit CGI script. |
4116204.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.