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Information card for entry 2233008
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| Coordinates | 2233008.cif |
|---|---|
| Structure factors | 2233008.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 7-Hydroxy-4-methyl-8-(3-methylbenzoyl)-2<i>H</i>-chromen-2-one ethanol monosolvate |
|---|---|
| Formula | C20 H20 O5 |
| Calculated formula | C20 H20 O5 |
| SMILES | c1(=O)cc(c2ccc(c(c2o1)C(=O)c1cc(ccc1)C)O)C.C(C)O |
| Title of publication | 7-Hydroxy-4-methyl-8-(3-methylbenzoyl)-2<i>H</i>-chromen-2-one ethanol monosolvate |
| Authors of publication | Yang, Shu-Ping; Han, Li-Jun; Chen, Xiao-Yun; Gao, Zhuan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3253 |
| a | 12.4562 ± 0.0006 Å |
| b | 10.0341 ± 0.0005 Å |
| c | 14.8999 ± 0.0007 Å |
| α | 90° |
| β | 111.98 ± 0.003° |
| γ | 90° |
| Cell volume | 1726.93 ± 0.15 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1085 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.1419 |
| Weighted residual factors for all reflections included in the refinement | 0.1882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
2233008.cif 2233008.hkl |
| 201979 | 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. |
2233008.cif 2233008.hkl |
| 181252 | 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 2/23/30. |
2233008.cif 2233008.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. |
2233008.cif 2233008.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233008.cif 2233008.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. | 2233008.cif 2233008.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2233008.cif 2233008.hkl |
| 31901 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2233008 via cif-deposit CGI script. |
2233008.cif |
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Users of the data should acknowledge the original authors of the
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