Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2225874
Preview
| Coordinates | 2225874.cif |
|---|---|
| Structure factors | 2225874.hkl |
| Original IUCr paper | HTML |
| Chemical name | 9-(4-Chlorophenyl)-3,6-diphenyl-1,2,3,4,5,6,7,8-octahydro-9<i>H</i>-xanthene- 1,8-dione |
|---|---|
| Formula | C31 H25 Cl O3 |
| Calculated formula | C31 H25 Cl O3 |
| SMILES | c1(ccccc1)[C@@H]1CC(=O)C2=C(C1)OC1=C(C2c2ccc(cc2)Cl)C(=O)C[C@@H](C1)c1ccccc1 |
| Title of publication | 9-(4-Chlorophenyl)-3,6-diphenyl-1,2,3,4,5,6,7,8-octahydro-9<i>H</i>-xanthene-1,8-dione |
| Authors of publication | Cui, Bin; Jin, Yan; Wang, Fang-Ming; Chen, Li-Zhuang; Han, Guang-Fan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 5 |
| Pages of publication | o1217 |
| a | 9.7591 ± 0.0014 Å |
| b | 22.133 ± 0.003 Å |
| c | 22.29 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4814.6 ± 1.2 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1874 |
| Residual factor for significantly intense reflections | 0.0884 |
| Weighted residual factors for significantly intense reflections | 0.1353 |
| Weighted residual factors for all reflections included in the refinement | 0.1649 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181179 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/58. |
2225874.cif 2225874.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2225874.cif 2225874.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225874.cif 2225874.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. | 2225874.cif 2225874.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225874.cif 2225874.hkl |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2225874.cif 2225874.hkl |
| 1208 | 2010-06-08 | hkl/2/ Adding Fobs data for the most recent Acta Cryst. deposition. |
2225874.cif 2225874.hkl |
| 1197 | 2010-06-06 | cif/2/ Adding data from the Acta-Cryst-E-2010_05 processing directory. |
2225874.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.