Information card for entry 2103289

Structure parameters

• Chemical name: 2-Amino-4,6-bis(benzyloxy)pyrimidine
• Formula: C18 H17 N3 O2
• Calculated formula: C18 H17 N3 O2
• SMILES: n1c(N)nc(OCc2ccccc2)cc1OCc1ccccc1
• Title of publication: Amino-substituted O^6^-benzyl-5-nitrosopyrimidines: interplay of molecular, molecular-electronic and supramolecular structures
• Authors of publication: Quesada, Antonio; Marchal, Antonio; Melguizo, Manuel; Nogueras, Manuel; Sánchez, Adolfo; Low, John N.; Cannon, Debbie; Farrell, Dorcas M. M.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: 300 - 315
• a: 32.4902 ± 0.0009 Å
• b: 7.5034 ± 0.0002 Å
• c: 12.7804 ± 0.0004 Å
• α: 90°
• β: 98.879 ± 0.0016°
• γ: 90°
• Cell volume: 3078.36 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No