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Information card for entry 2239306
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| Coordinates | 2239306.cif |
|---|---|
| Structure factors | 2239306.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 6-Chloro-4-oxo-4<i>H</i>-chromene-3-carbaldehyde |
|---|---|
| Formula | C10 H5 Cl O3 |
| Calculated formula | C10 H5 Cl O3 |
| SMILES | O=Cc1coc2c(c1=O)cc(cc2)Cl |
| Title of publication | 6-Chloro-4-oxo-4<i>H</i>-chromene-3-carbaldehyde |
| Authors of publication | Ishikawa, Yoshinobu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o514 |
| a | 6.5838 ± 0.0016 Å |
| b | 6.9579 ± 0.0017 Å |
| c | 10.265 ± 0.003 Å |
| α | 71.22 ± 0.03° |
| β | 85.64 ± 0.02° |
| γ | 69.29 ± 0.03° |
| Cell volume | 416.1 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for all reflections included in the refinement | 0.1088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239306.cif 2239306.hkl |
| 181312 | 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 2/23/93. |
2239306.cif 2239306.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. |
2239306.cif 2239306.hkl |
| 109247 | 2014-04-10 | cif/ hkl/ Adding structures of 2239306 via cif-deposit CGI script. |
2239306.cif 2239306.hkl |
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Users of the data should acknowledge the original authors of the
structural data.