Information card for entry 1506340

Structure parameters

• Chemical name: 7-Benzyl-1-heptyl-1,7-dihydro-purin-6-one
• Formula: C19 H26 N4 O2
• Calculated formula: C19 H26 N4 O2
• SMILES: n1(cnc2c(n(cn2)Cc2ccccc2)c1=O)CCCCCCC.O
• Title of publication: Traceless Solid-Phase Synthesis of N1,N7-Disubstituted Purines
• Authors of publication: Fu, Han; Lam, Yulin
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 734
• a: 17.164 ± 0.003 Å
• b: 8.4372 ± 0.0014 Å
• c: 13.333 ± 0.002 Å
• α: 90°
• β: 99.752 ± 0.004°
• γ: 90°
• Cell volume: 1902.9 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No