Information card for entry 1516150

Structure parameters

• Formula: C23 H24 O3 S
• Calculated formula: C23 H24 O3 S
• SMILES: S1c2ccccc2[C@](C/C=C/C(=O)OC(C)(C)C)(Cc2ccccc2)C1=O
• Title of publication: In situ generation of ion-paired chiral ligands: rapid identification of the optimal ligand for palladium-catalyzed asymmetric allylation
• Authors of publication: Ohmatsu, Kohsuke; Hara, Yoshiyuki; Ooi, Takashi
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 3645
• a: 6.5465 ± 0.0017 Å
• b: 7.844 ± 0.002 Å
• c: 38.945 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1999.9 ± 0.9 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 0.662
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No