Information card for entry 2231645

Structure parameters

• 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 ų
• 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