Information card for entry 4035600

Structure parameters

• Formula: C20 H17 Cl O2 S
• Calculated formula: C20 H17 Cl O2 S
• SMILES: c1(cccc(c1c1c(cccc1)OC)Cl)S(c1ccc(cc1)C)=O
• Title of publication: Stereoselectivity Switch in the Trapping of Polar Organometallics with Andersen's Reagent-Access to Highly Stereoenriched Transformable Biphenyls.
• Authors of publication: Bortoluzzi, Julien; Jha, Vishwajeet; Levitre, Guillaume; Fer, Mickaël J; Berreur, Jordan; Masson, Géraldine; Panossian, Armen; Leroux, Frédéric R
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 7751 - 7761
• a: 7.8851 ± 0.0003 Å
• b: 13.9461 ± 0.0004 Å
• c: 16.1582 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1776.86 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0664
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No