Information card for entry 4519234

Structure parameters

• Formula: C31 H28 O
• Calculated formula: C31 H28 O
• SMILES: o1c(c2ccccc2)c2c([C@@H](c3ccccc3)[C@]3(C[C@@]2(C=C3C)c2ccccc2)C)c1C.o1c(c2ccccc2)c2c([C@H](c3ccccc3)[C@@]3(C[C@]2(C=C3C)c2ccccc2)C)c1C
• Title of publication: Gold(I)-Catalyzed Highly Diastereo- and Enantioselective Constructions of Bicyclo[3.2.1]oct-6-ene Frameworks via (4 + 3)-Cycloadditions
• Authors of publication: Tanpure, Sudhakar Dattatray; Kuo, Tung-Chun; Cheng, Mu-Jeng; Liu, Rai-Shung
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 536 - 543
• a: 12.466 ± 0.0011 Å
• b: 10.8013 ± 0.0009 Å
• c: 17.4755 ± 0.0015 Å
• α: 90°
• β: 103.026 ± 0.003°
• γ: 90°
• Cell volume: 2292.5 ± 0.3 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No