Information card for entry 4114945

Structure parameters

• Formula: C45 H40 F8 N8 O12
• Calculated formula: C45 H40 F8 N8 O12
• SMILES: c1(F)c(F)c(F)c(c2CN3C4(C(=O)OCC)C5(C(=O)OCC)N(C3=O)CN3C6(C(=O)OCC)C7(C(=O)OCC)N(C3=O)Cc3c(F)c(F)c(F)c(c3CN7C(=O)N6CN5C(=O)N4Cc12)F)F.c1(ccccc1)C
• Title of publication: Diastereoselective Formation of Glycoluril Dimers: Isomerization Mechanism and Implications for Cucurbit[n]uril Synthesis
• Authors of publication: Arindam Chakraborty; Anxin Wu; Dariusz Witt; Jason Lagona; James C. Fettinger; Lyle Isaacs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 8297 - 8306
• a: 16.1489 ± 0.001 Å
• b: 11.4856 ± 0.0007 Å
• c: 24.025 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4456.2 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No