Information card for entry 1545143

Structure parameters

• Formula: C31 H28 O2
• Calculated formula: C31 H28 O2
• SMILES: O[C@]1([C@H](OCC(=C1c1ccccc1)c1ccccc1)CCc1ccccc1)c1ccccc1
• Title of publication: Rhodium(i)-catalyzed stereoselective [4+2] cycloaddition of oxetanols with alkynes through C(sp(3))-C(sp(3)) bond cleavage.
• Authors of publication: Guo, Rui; Zheng, Xinxin; Zhang, Dayong; Zhang, Guozhu
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 3002 - 3006
• a: 5.8387 ± 0.0001 Å
• b: 15.6232 ± 0.0003 Å
• c: 25.7309 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2347.15 ± 0.08 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.0445
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No