Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241379
Preview
| Coordinates | 2241379.cif |
|---|---|
| Structure factors | 2241379.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Ethyl 6-(4-methylphenyl)-4-oxo-4<i>H</i>-chromene-2-carboxylate |
|---|---|
| Formula | C19 H16 O4 |
| Calculated formula | C19 H16 O4 |
| SMILES | o1c(cc(=O)c2cc(ccc12)c1ccc(cc1)C)C(=O)OCC |
| Title of publication | Crystal structures of ethyl 6-(4-methylphenyl)-4-oxo-4<i>H</i>-chromene-2-carboxylate and ethyl 6-(4-fluorophenyl)-4-oxo-4<i>H</i>-chromene-2-carboxylate |
| Authors of publication | Gomes, Ligia R.; Low, John Nicolson; Fernandes, Carlos; Gaspar, Alexandra; Borges, Fernanda |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 1 |
| Pages of publication | 8 - 13 |
| a | 14.7129 ± 0.0011 Å |
| b | 18.9613 ± 0.0013 Å |
| c | 11.3031 ± 0.0006 Å |
| α | 90° |
| β | 111.632 ± 0.007° |
| γ | 90° |
| Cell volume | 2931.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0505 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.1035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241379.cif 2241379.hkl |
| 176632 | 2016-02-17 | cif/ Updating files of 2241379, 2241380 Original log message: Adding full bibliography for 2241379--2241380.cif. |
2241379.cif 2241379.hkl |
| 176579 | 2016-02-17 | cif/ Updating files of 2241379, 2241380 Original log message: Adding full bibliography for 2241379--2241380.cif. |
2241379.cif 2241379.hkl |
| 170731 | 2015-12-05 | cif/ hkl/ Adding structures of 2241379, 2241380 via cif-deposit CGI script. |
2241379.cif 2241379.hkl |
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.