Information card for entry 2011603

Structure parameters

• Formula: C17 H24 N2 O6
• Calculated formula: C17 H24 N2 O6
• SMILES: O=C([O-])C1(C[C@@](C[C@@](C1)(C(=O)O)C)(C(=O)O)C)C.[nH+]1c(N)cccc1
• Title of publication: The 1:1 adduct of Kemp's triacid with 2-aminopyridine
• Authors of publication: Smith, Graham; Bott, Raymond C.; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 12
• Pages of publication: 1505 - 1506
• a: 8.767 ± 0.002 Å
• b: 12.228 ± 0.002 Å
• c: 8.6 ± 0.003 Å
• α: 94.12 ± 0.02°
• β: 90.07 ± 0.03°
• γ: 105.44 ± 0.01°
• Cell volume: 886.2 ± 0.4 ų
• Cell temperature: 293 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: 0.115
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes