Information card for entry 2217626

Structure parameters

• Chemical name: 1-Benzyl-6-phenylimino-5-(pyrrol-2-ylidene)hexahydropyrimidine-2,4-dione
• Formula: C21 H20 N4 O2
• Calculated formula: C21 H20 N4 O2
• SMILES: N1(C(=O)NC(=O)C(C1=Nc1ccccc1)=C1NCCC1)Cc1ccccc1
• Title of publication: 1-Benzyl-6-phenylimino-5-(pyrrol-2-ylidene)hexahydropyrimidine-2,4-dione
• Authors of publication: Rafael Tamazyan; Armen Ayvazyan; Vahan Martirosyan; Kristine Avagyan; Ashot Martirosyan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o483 - o483
• a: 5.7844 ± 0.0012 Å
• b: 10.378 ± 0.002 Å
• c: 15.595 ± 0.003 Å
• α: 102.64 ± 0.03°
• β: 93.32 ± 0.03°
• γ: 102.45 ± 0.03°
• Cell volume: 886.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes