Information card for entry 2012722

Structure parameters

• Chemical name: 2-Benzylamino-4,6-bis(benzyloxy)pyrimidine
• Formula: C25 H23 N3 O2
• Calculated formula: C25 H23 N3 O2
• SMILES: n1c(NCc2ccccc2)nc(OCc2ccccc2)cc1OCc1ccccc1
• Title of publication: Hydrogen bonding in 2-amino-4,6-dimethoxypyrimidine, 2-benzylamino-4,6-bis(benzyloxy)pyrimidine and 2-amino-4,6-bis(<i>N</i>-pyrrolidino)pyrimidine: chains of fused rings and a centrosymmetric dimer
• Authors of publication: Low, John N.; Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Nogueras, Manuel; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o289 - o294
• a: 5.8083 ± 0.0006 Å
• b: 12.3104 ± 0.0013 Å
• c: 15.726 ± 0.0016 Å
• α: 68.549 ± 0.002°
• β: 85.978 ± 0.002°
• γ: 82.737 ± 0.002°
• Cell volume: 1037.81 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes