Information card for entry 7117150

Structure parameters

• Formula: C18 H20 O2 S
• Calculated formula: C18 H20 O2 S
• SMILES: S(=O)(=O)(C[C@@H](C1CC1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Enantioselective 1,4-addition of cyclopropylboronic acid catalyzed by rhodium/chiral diene complexes
• Authors of publication: Ryosuke Takechi; Takahiro Nishimura
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 8528
• a: 7.323 ± 0.005 Å
• b: 12.346 ± 0.009 Å
• c: 9.152 ± 0.006 Å
• α: 90°
• β: 108.447 ± 0.017°
• γ: 90°
• Cell volume: 784.9 ± 0.9 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No