Information card for entry 7115914

Structure parameters

• Common name: 2013_06_26
• Formula: C20 H18 O2 S
• Calculated formula: C20 H18 O2 S
• SMILES: S(=O)(=O)(C1=CC=C2c3ccccc3CC[C@H]2C1)c1ccccc1
• Title of publication: Organocatalytic asymmetric strategies to carbocyclic structures by gamma-alkylation-annulation sequences
• Authors of publication: Bjarke S. Donslund; Kim Soholm Halskov; Lars A. Leth; Bruno Matos Paz; Karl Anker Jorgensen
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 13676
• a: 8.0288 ± 0.0016 Å
• b: 9.2244 ± 0.0019 Å
• c: 11.46 ± 0.003 Å
• α: 103.126 ± 0.005°
• β: 98.144 ± 0.007°
• γ: 98.902 ± 0.005°
• Cell volume: 802.7 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No