Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2232541
Preview
| Coordinates | 2232541.cif |
|---|---|
| Structure factors | 2232541.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>rac</i>-<i>syn</i>-Diethyl 2-hydroxy-4-oxo-1-phenylcyclohexane-1,2-dicarboxylate |
|---|---|
| Formula | C18 H22 O6 |
| Calculated formula | C18 H22 O6 |
| SMILES | O=C1C[C@@](O)([C@@](CC1)(C(=O)OCC)c1ccccc1)C(=O)OCC.O=C1C[C@](O)([C@](CC1)(C(=O)OCC)c1ccccc1)C(=O)OCC |
| Title of publication | <i>rac</i>-<i>syn</i>-Diethyl 2-hydroxy-4-oxo-1-phenylcyclohexane-1,2-dicarboxylate |
| Authors of publication | Wang, Ya-Jun; Ni, Sheng-Liang; Meng, Yue |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2977 - o2978 |
| a | 8.2069 ± 0.001 Å |
| b | 9.9393 ± 0.0016 Å |
| c | 11.142 ± 0.0017 Å |
| α | 87.408 ± 0.01° |
| β | 70.61 ± 0.007° |
| γ | 78.983 ± 0.009° |
| Cell volume | 841.3 ± 0.2 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| 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 | 0.0499 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.1031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181247 (current) | 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 2/23/25. |
2232541.cif 2232541.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. |
2232541.cif 2232541.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232541.cif 2232541.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. | 2232541.cif 2232541.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232541.cif 2232541.hkl |
| 31215 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232541 via cif-deposit CGI script. |
2232541.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.