Information card for entry 7228782

Structure parameters

• Chemical name: EK-A-Mal (2-pyridyl)-CONH-N=CH-(3-pyridyl), HOOC-(CH2)1-COOH
• Formula: C15 H14 N4 O5
• Calculated formula: C15 H14 N4 O5
• SMILES: n1c(cccc1)C(=O)N/N=C/c1cnccc1.C(=O)(O)CC(=O)O
• Title of publication: Exploring binding preferences in co-crystals of conformationally flexible multitopic ligands
• Authors of publication: Krueger, Erika L.; Sinha, Abhijeet S.; Desper, John; Aakeröy, Christer B.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 8.0953 ± 0.0012 Å
• b: 9.9439 ± 0.0014 Å
• c: 10.1459 ± 0.0015 Å
• α: 99.924 ± 0.006°
• β: 106.674 ± 0.006°
• γ: 100.865 ± 0.006°
• Cell volume: 745.78 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0465
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No