Information card for entry 4519231

Structure parameters

• Formula: C35 H28 O
• Calculated formula: C35 H28 O
• SMILES: c1(c2[C@@H]([C@H]3C(=C[C@@](c2c(c2ccccc2)o1)(C3)c1ccccc1)c1ccccc1)c1ccccc1)C
• 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: 21.1226 ± 0.0002 Å
• b: 21.1226 ± 0.0002 Å
• c: 10.9251 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4221.34 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No