Information card for entry 2202961

Structure parameters

• Chemical name: 1,3-dibenzylthymine
• Formula: C19 H18 N2 O2
• Calculated formula: C19 H18 N2 O2
• SMILES: O=C1N(Cc2ccccc2)C=C(C)C(=O)N1Cc1ccccc1
• Title of publication: 1,3-Dibenzylthymine
• Authors of publication: Jin-Chang Ding; Miao-Chang Liu; Hong-Ping Xiao; Mao-Lin Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1488 - o1489
• a: 8.7466 ± 0.001 Å
• b: 8.8637 ± 0.001 Å
• c: 20.72 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1606.4 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes