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Information card for entry 4116203
Preview
| Coordinates | 4116203.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-[1-(4-Chlorophenylamino) ethylidene]-6-methyl-3H-pyran-2,4-dione |
|---|---|
| Formula | C14 H12 Cl N O3 |
| Calculated formula | C14 H12 Cl N O3 |
| 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 | 7.401 ± 0.001 Å |
| b | 8.364 ± 0.002 Å |
| c | 10.683 ± 0.002 Å |
| α | 97.51 ± 0.01° |
| β | 103.45 ± 0.01° |
| γ | 92.69 ± 0.01° |
| Cell volume | 635.6 ± 0.2 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 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 significantly intense reflections | 0.043 |
| Weighted residual factors for all reflections included in the refinement | 0.062 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.14 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4116203.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4116203.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. |
4116203.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4116203.cif |
| 70784 | 2013-01-05 | cif/ Adding structures of 4116203 via cif-deposit CGI script. |
4116203.cif |
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