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Information card for entry 2239701
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| Coordinates | 2239701.cif |
|---|---|
| Structure factors | 2239701.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 6-Chloro-7-methyl-4-oxo-4<i>H</i>-chromene-3-carbaldehyde |
|---|---|
| Formula | C11 H7 Cl O3 |
| Calculated formula | C11 H7 Cl O3 |
| SMILES | Clc1cc2c(=O)c(coc2cc1C)C=O |
| Title of publication | 6-Chloro-7-methyl-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 | 7 |
| Pages of publication | o804 |
| a | 3.824 ± 0.006 Å |
| b | 6.111 ± 0.009 Å |
| c | 19.962 ± 0.01 Å |
| α | 81.83 ± 0.07° |
| β | 88.82 ± 0.07° |
| γ | 87.04 ± 0.12° |
| Cell volume | 461.1 ± 1 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 | 0.0339 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239701.cif 2239701.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239701.cif 2239701.hkl |
| 181316 | 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 2/23/97. |
2239701.cif 2239701.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. |
2239701.cif 2239701.hkl |
| 118138 | 2014-06-26 | cif/ hkl/ Adding structures of 2239701 via cif-deposit CGI script. |
2239701.cif 2239701.hkl |
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