Information card for entry 2013462

Structure parameters

• Chemical name: 2-Benzylamino-6-benzyloxypyrimidin-4(3H)-one
• Formula: C18 H17 N3 O2
• Calculated formula: C18 H17 N3 O2
• SMILES: [nH]1c(NCc2ccccc2)nc(OCc2ccccc2)cc1=O
• Title of publication: 2-Benzylamino-6-benzyloxypyrimidin-4(3<i>H</i>)-one: hydrogen-bonded chains of rings linked into sheets by a π–π-stacking interaction
• Authors of publication: Quesada, Antonio; Melguizo, Manuel; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o400 - o402
• a: 10.7611 ± 0.0004 Å
• b: 8.0306 ± 0.0003 Å
• c: 34.9826 ± 0.0017 Å
• α: 90°
• β: 98.574 ± 0.0015°
• γ: 90°
• Cell volume: 2989.3 ± 0.2 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: 0.106
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes