Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231645
Preview
| Coordinates | 2231645.cif |
|---|---|
| Structure factors | 2231645.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>rac-cis</i>-Cyclohexane-1,2-dicarboxylic acid‒isoquinoline (1/1) |
|---|---|
| Formula | C17 H19 N O4 |
| Calculated formula | C17 H19 N O4 |
| SMILES | OC(=O)[C@H]1[C@H](CCCC1)C(=O)O.n1cc2ccccc2cc1 |
| Title of publication | <i>rac-cis</i>-Cyclohexane-1,2-dicarboxylic acid‒isoquinoline (1/1) |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2261 |
| a | 6.2459 ± 0.0003 Å |
| b | 11.4238 ± 0.0006 Å |
| c | 11.997 ± 0.0006 Å |
| α | 64.082 ± 0.005° |
| β | 77.793 ± 0.004° |
| γ | 82.756 ± 0.004° |
| Cell volume | 751.95 ± 0.07 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0852 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181238 (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 2/23/16. |
2231645.cif 2231645.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. |
2231645.cif 2231645.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2231645.cif 2231645.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231645.cif 2231645.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. | 2231645.cif 2231645.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231645.cif 2231645.hkl |
| 27775 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231645 via cif-deposit CGI script. |
2231645.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.