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Information card for entry 2239345
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| Coordinates | 2239345.cif |
|---|---|
| Structure factors | 2239345.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 6-Bromo-4-oxo-4<i>H</i>-chromene-3-carbaldehyde |
|---|---|
| Formula | C10 H5 Br O3 |
| Calculated formula | C10 H5 Br O3 |
| SMILES | O=Cc1coc2c(c1=O)cc(cc2)Br |
| Title of publication | 6-Bromo-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 | o555 |
| a | 6.5743 ± 0.0018 Å |
| b | 6.967 ± 0.003 Å |
| c | 10.35 ± 0.004 Å |
| α | 71.02 ± 0.03° |
| β | 85.53 ± 0.03° |
| γ | 70.67 ± 0.03° |
| Cell volume | 422.8 ± 0.3 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 | 0.0296 |
| Weighted residual factors for all reflections included in the refinement | 0.0766 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.156 |
| 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. |
2239345.cif 2239345.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. |
2239345.cif 2239345.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. |
2239345.cif 2239345.hkl |
| 109628 | 2014-04-17 | cif/ hkl/ Adding structures of 2239345 via cif-deposit CGI script. |
2239345.cif 2239345.hkl |
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Users of the data should acknowledge the original authors of the
structural data.