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Information card for entry 2240940
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| Coordinates | 2240940.cif |
|---|---|
| Structure factors | 2240940.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-Oxo-4<i>H</i>-chromene-3-carboxylic acid |
|---|---|
| Formula | C10 H6 O4 |
| Calculated formula | C10 H6 O4 |
| SMILES | o1cc(c(=O)c2ccccc12)C(=O)O |
| Title of publication | Crystal structure of 4-oxo-4<i>H</i>-chromene-3-carboxylic acid |
| Authors of publication | Ishikawa, Yoshinobu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o580 - o581 |
| a | 18.017 ± 0.008 Å |
| b | 5.549 ± 0.003 Å |
| c | 8.017 ± 0.005 Å |
| α | 90° |
| β | 92.49 ± 0.04° |
| γ | 90° |
| Cell volume | 800.8 ± 0.8 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for all reflections included in the refinement | 0.1241 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240940.cif 2240940.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240940.cif 2240940.hkl |
| 152274 | 2015-07-18 | cif/ hkl/ Adding structures of 2240940 via cif-deposit CGI script. |
2240940.cif 2240940.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.