Information card for entry 7052360

Structure parameters

• Chemical name: 2-amino-4-(6-methoxy-3-pyridyl)-6-methylpyrimidine, 4-(Me2N)-PhCOOH
• Formula: C20 H23 N5 O3
• Calculated formula: C20 H23 N5 O3
• SMILES: n1c(N)nc(cc1C)c1cnc(cc1)OC.c1(C(=O)O)ccc(N(C)C)cc1
• Title of publication: Balancing intermolecular hydrogen-bond interactions for the directed assembly of binary 1 : 1 co-crystals
• Authors of publication: Christer B. Aakeröy; Nate Schultheiss; John Desper; Curtis Moore
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 1452
• a: 7.8442 ± 0.0012 Å
• b: 8.8879 ± 0.0014 Å
• c: 14.216 ± 0.002 Å
• α: 101.607 ± 0.002°
• β: 90.83 ± 0.002°
• γ: 106.753 ± 0.002°
• Cell volume: 926.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0563
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No