Information card for entry 4129431

Structure parameters

• Formula: C21 H28 O2
• Calculated formula: C21 H28 O2
• SMILES: C1(C)(C)OC[C@]2([C@@H]3CCc4ccccc4[C@]3(CC[C@@H]2O1)C)C=C
• Title of publication: A systematic study of functionalized oxiranes as initiating groups for cationic polycyclization reactions.
• Authors of publication: Rajendar, Goreti; Corey, E. J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 17
• Pages of publication: 5837 - 5844
• a: 10.7904 ± 0.0002 Å
• b: 10.7904 ± 0.0002 Å
• c: 26.1124 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2633.01 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No