Information card for entry 1503659

Structure parameters

• Chemical name: 1,3-Dibenzyl-6-(butylamino)-1,3,5-triazine-2,4(1H,3H)-dione
• Formula: C21 H24 N4 O2
• Calculated formula: C21 H24 N4 O2
• SMILES: O=C1N(C(=NC(=O)N1Cc1ccccc1)NCCCC)Cc1ccccc1
• Title of publication: Traceless Solid-Phase Synthesis of 6-Amino- and 6-Hydroxyimino-1,3,5-triazine-2,4-diones and 1,3,5-Triazine-2,4,6-triones
• Authors of publication: Kong, Kah-Hoe; Tan, Chong-Kiat; Lam, Yulin
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1050
• a: 8.7519 ± 0.0003 Å
• b: 16.8317 ± 0.0005 Å
• c: 25.6881 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3784.1 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No