Information card for entry 4026912

Structure parameters

• Formula: C26.5 H30 O2
• Calculated formula: C26.5 H30 O2
• SMILES: O[C@@]1([C@@H]([C@H](CC2=C1CCCC2)c1ccccc1)CO)c1ccccc1.O[C@@]1([C@@H]([C@H](CC2=C1CCCC2)c1ccccc1)CO)c1ccccc1.c1(ccccc1)C
• Title of publication: Synthetic and Quantum Mechanical Studies into theN-Heterocyclic Carbene Catalyzed (4 + 2) Cycloaddition
• Authors of publication: Sarah J. Ryan; Andreas Stasch; Michael N. Paddon-Row; David W. Lupton
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1113 - 1124
• a: 23.192 ± 0.005 Å
• b: 9.251 ± 0.0019 Å
• c: 21.285 ± 0.004 Å
• α: 90°
• β: 112.12 ± 0.03°
• γ: 90°
• Cell volume: 4230.6 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No