Information card for entry 4122804

Structure parameters

• Formula: C21 H20 O
• Calculated formula: C21 H20 O
• SMILES: O1CC[C@H](C[C@H]1c1cc2ccccc2cc1)c1ccccc1
• Title of publication: Stereospecific cross-coupling reactions of aryl-substituted tetrahydrofurans, tetrahydropyrans, and lactones.
• Authors of publication: Tollefson, Emily J.; Dawson, David D.; Osborne, Charlotte A.; Jarvo, Elizabeth R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 42
• Pages of publication: 14951 - 14958
• a: 6.1199 ± 0.0004 Å
• b: 10.7129 ± 0.0007 Å
• c: 23.8191 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1561.62 ± 0.17 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No