Information card for entry 4023353

Structure parameters

• Formula: C42 H56 F4 O6
• Calculated formula: C30 H28 F4 O6
• SMILES: C1(F)(F)[C@@H](C=CCCCC(=O)C([C@@H](C=CCCCC1=O)OC(=O)c1ccccc1)(F)F)OC(=O)c1ccccc1.C1(F)(F)[C@H](C=CCCCC(=O)C([C@H](C=CCCCC1=O)OC(=O)c1ccccc1)(F)F)OC(=O)c1ccccc1
• Title of publication: Selected Substituent Effects on the Rate and Efficiency of Formation of an Eight-Membered Ring by RCM
• Authors of publication: Lisa Mitchell; John A. Parkinson; Jonathan M. Percy; Kuldip Singh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 2389 - 2395
• a: 13.455 ± 0.005 Å
• b: 25.148 ± 0.008 Å
• c: 8.796 ± 0.003 Å
• α: 90°
• β: 91.047 ± 0.006°
• γ: 90°
• Cell volume: 2975.7 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No