Information card for entry 2013184

Structure parameters

• Chemical name: 4-Benzylamino-2,6-bis(benzyloxy)pyrimidine
• Formula: C25 H23 N3 O2
• Calculated formula: C25 H23 N3 O2
• SMILES: n1c(OCc2ccccc2)nc(NCc2ccccc2)cc1OCc1ccccc1
• 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: 5.6056 ± 0.0002 Å
• b: 18.2446 ± 0.0005 Å
• c: 20.648 ± 0.0008 Å
• α: 90°
• β: 100.965 ± 0.001°
• γ: 90°
• Cell volume: 2073.16 ± 0.12 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: 0.1109
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes