Information card for entry 4022243

Structure parameters

• Formula: C46 H54 N10 O12
• Calculated formula: C46.02 H54.05 N10 O12
• SMILES: c1c(c(cc2CN3C4(C(=O)OCC)C5(C(=O)OCC)N(C3=O)CN3C6(C(=O)OCC)C7(C(=O)OCC)N(C3=O)Cc3cc(C)c(C)cc3CN7C(=O)N6CN5C(=O)N4Cc12)C)C.N#CC.N#CC
• Title of publication: Methylene-Bridged Glycoluril Dimers: Synthetic Methods
• Authors of publication: Anxin Wu; Arindam Chakraborty; Dariusz Witt; Jason Lagona; Fehmi Damkaci; Marie A. Ofori; Jessica K. Chiles; James C. Fettinger; Lyle Isaacs
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2002
• Journal volume: 67
• Pages of publication: 5817 - 5830
• a: 10.7933 ± 0.0009 Å
• b: 26.35 ± 0.002 Å
• c: 16.7931 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4776.1 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No