Information card for entry 1555152

Structure parameters

• Formula: C20 H21 N O3 S
• Calculated formula: C20 H21 N O3 S
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](OCC2=CC1)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]2[C@@H](OCC2=CC1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Diastereoselective bicyclization of enynols via gold catalysis
• Authors of publication: Cecchini, Chiara; Cera, Gianpiero; Lanzi, Matteo; Marchiò, Luciano; Malacria, Max; Maestri, Giovanni
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 20
• Pages of publication: 3584
• a: 33.942 ± 0.004 Å
• b: 11.5163 ± 0.0011 Å
• c: 9.4629 ± 0.0009 Å
• α: 90°
• β: 99.03 ± 0.004°
• γ: 90°
• Cell volume: 3653.1 ± 0.7 ų
• Cell temperature: 270 K
• Ambient diffraction temperature: 270 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1147
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No