Information card for entry 7207594

Structure parameters

• Chemical name: 242 (3-pyridyl)-CONH-N=CH-(2-pyridyl), hexanoic acid hydrate
• Formula: C18 H24 N4 O4
• Calculated formula: C18 H24 N4 O4
• SMILES: O.n1ccc(cc1)C(=O)N/N=C/c1ncccc1.C(=O)(O)CCCCC
• Title of publication: The effect of water molecules in stabilizing co-crystals of active pharmaceutical ingredients
• Authors of publication: Aakeröy, Christer B.; Forbes, Safiyyah; Desper, John
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 2435
• a: 6.6573 ± 0.0013 Å
• b: 8.1256 ± 0.0014 Å
• c: 18.128 ± 0.003 Å
• α: 95.391 ± 0.01°
• β: 97.999 ± 0.012°
• γ: 104.439 ± 0.014°
• Cell volume: 931.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1249
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No