Information card for entry 7228780

Structure parameters

• Chemical name: EK-A-Glu (2-pyridyl)-CONH-NHCO-(3-pyridyl), HOOC-(CH2)3-COOH
• Formula: C17 H18 N4 O5
• Calculated formula: C17 H18 N4 O5
• SMILES: n1c(cccc1)C(=O)N/N=C/c1cnccc1.C(=O)(O)CCCC(=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: 20.694 ± 0.003 Å
• b: 5.5714 ± 0.0008 Å
• c: 14.954 ± 0.002 Å
• α: 90°
• β: 105.047 ± 0.007°
• γ: 90°
• Cell volume: 1665 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.216
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No