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Information card for entry 2238313
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| Coordinates | 2238313.cif |
|---|---|
| Structure factors | 2238313.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,4-Dibromo-1,3-dihydroxy-9<i>H</i>-xanthen-9-one |
|---|---|
| Formula | C13 H6 Br2 O4 |
| Calculated formula | C13 H6 Br2 O4 |
| SMILES | Oc1c(Br)c2Oc3ccccc3C(=O)c2c(c1Br)O |
| Title of publication | 2,4-Dibromo-1,3-dihydroxy-9<i>H</i>-xanthen-9-one |
| Authors of publication | Huang, Shi-Wen; Yang, Zheng-Min; Huang, Fu-Ping; Qin, Jiang-Ke |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1361 |
| a | 18.4489 ± 0.0015 Å |
| b | 16.9049 ± 0.0013 Å |
| c | 3.8564 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1202.72 ± 0.16 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0435 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0675 |
| Weighted residual factors for all reflections included in the refinement | 0.0696 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 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. |
2238313.cif 2238313.hkl |
| 181305 | 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 2/23/83. |
2238313.cif 2238313.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. |
2238313.cif 2238313.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238313.cif 2238313.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238313.cif 2238313.hkl |
| 88145 | 2013-09-04 | cif/ Adding structures of 2238313 via cif-deposit CGI script. |
2238313.cif |
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Users of the data should acknowledge the original authors of the
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