Information card for entry 2225330

Structure parameters

• Chemical name: 3-Benzyl-6-benzylamino-1-methyl-5-nitro-1,2,3,4-tetrahydropyrimidine
• Formula: C19 H22 N4 O2
• Calculated formula: C19 H22 N4 O2
• SMILES: C1N(CC(=C(N1C)NCc1ccccc1)N(=O)=O)Cc1ccccc1
• Title of publication: 3-Benzyl-6-benzylamino-1-methyl-5-nitro-1,2,3,4-tetrahydropyrimidine
• Authors of publication: Kannan, M.; Manivel, P.; Sarathbabu, M.; Sathishkumar, R.; Surya Prakash Rao, H.; Krishna, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o515
• a: 29.2634 ± 0.0012 Å
• b: 29.2634 Å
• c: 10.4916 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7780.8 ± 0.7 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1053
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes