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Information card for entry 2230944
Preview
| Coordinates | 2230944.cif |
|---|---|
| Structure factors | 2230944.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 3-Hydroxy-1,2-dimethoxyxanthone |
|---|---|
| Chemical name | 3-Hydroxy-1,2-dimethoxy-9<i>H</i>-xanthen-9-one |
| Formula | C15 H12 O5 |
| Calculated formula | C15 H12 O5 |
| SMILES | O1c2cc(O)c(OC)c(OC)c2C(=O)c2ccccc12 |
| Title of publication | 3-Hydroxy-1,2-dimethoxyxanthone |
| Authors of publication | Xiong, Hui-Ping; Wu, Zhi-Jun; Chen, Fa-Tang; Chen, Dong-Sheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1667 |
| a | 7.338 ± 0.002 Å |
| b | 7.824 ± 0.003 Å |
| c | 11.964 ± 0.004 Å |
| α | 94.634 ± 0.004° |
| β | 93.561 ± 0.004° |
| γ | 115.027 ± 0.004° |
| Cell volume | 616.8 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Cell measurement pressure | 1 kPa |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0734 |
| Residual factor for significantly intense reflections | 0.0634 |
| Weighted residual factors for significantly intense reflections | 0.1772 |
| Weighted residual factors for all reflections included in the refinement | 0.1895 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2230944.cif 2230944.hkl |
| 181231 | 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 2/23/09. |
2230944.cif 2230944.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. |
2230944.cif 2230944.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230944.cif 2230944.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2230944.cif 2230944.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230944.cif 2230944.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230944.cif 2230944.hkl |
| 23272 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230944 via cif-deposit CGI script. |
2230944.cif |
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Users of the data should acknowledge the original authors of the
structural data.