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Information card for entry 7111036
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| Coordinates | 7111036.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Kemp's triacid: 8-hydroxyquinoline (1:1) |
|---|---|
| Chemical name | (cis-cis-1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid)(quinolin-8-ol) |
| Formula | C21 H25 N O7 |
| Calculated formula | C21 H25 N O8 |
| SMILES | C(=O)(O)[C@]1(C[C@](C[C@](C1)(C(=O)[O-])C)(C(=O)O)C)C.[nH+]1cccc2c1c(O)ccc2.O |
| Title of publication | Molecular recognition involving Kemp’s triacid: selectivity towards the 8-substituted quinoline system as seen in the cocrystalline adducts with 8-aminoquinoline and 8-hydroxyquinoline |
| Authors of publication | Smith, Graham; Wermuth, Urs D.; White, Jonathan M. |
| Journal of publication | Chemical Communications |
| Year of publication | 2000 |
| Journal issue | 23 |
| Pages of publication | 2349 |
| a | 8.662 ± 0.001 Å |
| b | 10.413 ± 0.002 Å |
| c | 14.153 ± 0.002 Å |
| α | 99.06 ± 0.018° |
| β | 103.64 ± 0.013° |
| γ | 102.91 ± 0.013° |
| Cell volume | 1179.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.065 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.1637 |
| Weighted residual factors for all reflections included in the refinement | 0.1676 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.51 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206958 (current) | 2018-03-15 | Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1 |
7111036.cif |
| 180224 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/10. |
7111036.cif |
| 96172 | 2014-01-28 | cif/ Adding structures of 7111035, 7111036 via cif-deposit CGI script. |
7111036.cif |
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Users of the data should acknowledge the original authors of the
structural data.