Information card for entry 2013183

Structure parameters

• Chemical name: 2-Benzylamino-4-benzyloxy-6-methylpyrimidine
• Formula: C19 H19 N3 O
• Calculated formula: C19 H19 N3 O
• SMILES: n1c(NCc2ccccc2)nc(OCc2ccccc2)cc1C
• Title of publication: Hydrogen bonding in 2-amino-4-methoxy-6-methylpyrimidine, 2-benzylamino-4-benzyloxy-6-methylpyrimidine and 4-benzylamino-2,6-bis(benzyloxy)pyrimidine: π-stacked chains of fused <i>R</i>~2~^2^(8) rings, and centrosymmetric <i>R</i>~2~^2^(8) dimers
• Authors of publication: Glidewell, Christopher; Low, John N.; Melguizo, Manuel; Quesada, Antonio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o9 - o13
• a: 5.8932 ± 0.0002 Å
• b: 18.2849 ± 0.0007 Å
• c: 15.1175 ± 0.0007 Å
• α: 90°
• β: 98.704 ± 0.002°
• γ: 90°
• Cell volume: 1610.25 ± 0.11 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: 0.0929
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes