Information card for entry 7111036

Structure parameters

• 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 ų
• 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