Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2232035
Preview
| Coordinates | 2232035.cif |
|---|---|
| Structure factors | 2232035.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 3,4,4a,5,6,7,9,9a-Octahydro-4a-hydroxyl-9-(4-hydroxyphenyl)-1<i>H</i>- xanthene-1,8(2<i>H</i>)-dione |
|---|---|
| Chemical name | 4a-Hydroxy-9-(4-hydroxyphenyl)-4,4a,5,6,9,9a-hexahydro-3<i>H</i>-xanthene- 1,8(2<i>H</i>,7<i>H</i>)-dione |
| Formula | C19 H20 O5 |
| Calculated formula | C19 H20 O5 |
| SMILES | [C@@H]1(C2=C(CCCC2=O)O[C@@]2([C@@H]1C(=O)CCC2)O)c1ccc(O)cc1 |
| Title of publication | 4a-Hydroxy-9-(4-hydroxyphenyl)-4,4a,5,6,9,9a-hexahydro-3<i>H</i>-xanthene-1,8(2<i>H</i>,7<i>H</i>)-dione |
| Authors of publication | Wang, Liying; Lu, Weicheng; Yang, Yan; Zhu, Yulin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2751 |
| a | 9.014 ± 0.004 Å |
| b | 10.242 ± 0.004 Å |
| c | 9.289 ± 0.004 Å |
| α | 90° |
| β | 108.194 ± 0.004° |
| γ | 90° |
| Cell volume | 814.7 ± 0.6 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0485 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1069 |
| Weighted residual factors for all reflections included in the refinement | 0.1126 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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. |
2232035.cif 2232035.hkl |
| 181242 | 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 2/23/20. |
2232035.cif 2232035.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. |
2232035.cif 2232035.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232035.cif 2232035.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. | 2232035.cif 2232035.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232035.cif 2232035.hkl |
| 29324 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232035 via cif-deposit CGI script. |
2232035.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.