Information card for entry 7052362

Structure parameters

• Chemical name: (2-amino-4-(6-methoxy-3-pyridyl)-6-methylpyrimidine), Me5-PhCOOH
• Formula: C23 H28 N4 O3
• Calculated formula: C23 H28 N4 O3
• SMILES: n1c(N)nc(cc1C)c1cnc(cc1)OC.c1(c(c(c(c(c1C)C)C)C)C)C(=O)O
• 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: 5.3534 ± 0.0005 Å
• b: 12.6941 ± 0.0012 Å
• c: 15.188 ± 0.0014 Å
• α: 87.755 ± 0.001°
• β: 82.921 ± 0.001°
• γ: 87.542 ± 0.002°
• Cell volume: 1022.72 ± 0.17 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: 0.0711
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No