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Information card for entry 2238520
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| Coordinates | 2238520.cif |
|---|---|
| Structure factors | 2238520.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6,8-Dichloro-4-oxochromene-3-carbaldehyde |
|---|---|
| Formula | C10 H4 Cl2 O3 |
| Calculated formula | C10 H4 Cl2 O3 |
| SMILES | O=Cc1coc2c(c1=O)cc(cc2Cl)Cl |
| Title of publication | 6,8-Dichloro-4-oxochromene-3-carbaldehyde |
| Authors of publication | Ishikawa, Yoshinobu; Motohashi, Yuya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1416 |
| a | 8.288 ± 0.008 Å |
| b | 8.325 ± 0.007 Å |
| c | 13.706 ± 0.007 Å |
| α | 96.55 ± 0.06° |
| β | 92.23 ± 0.07° |
| γ | 101.98 ± 0.07° |
| Cell volume | 917.1 ± 1.3 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 | 0.0758 |
| Weighted residual factors for all reflections included in the refinement | 0.2121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| 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. |
2238520.cif 2238520.hkl |
| 181307 | 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 2/23/85. |
2238520.cif 2238520.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. |
2238520.cif 2238520.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238520.cif 2238520.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238520.cif 2238520.hkl |
| 88658 | 2013-10-02 | cif/ Adding structures of 2238520 via cif-deposit CGI script. |
2238520.cif |
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