Information card for entry 4107682

Structure parameters

• Formula: C16 H16 O2 S
• Calculated formula: C16 H16 O2 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)[C@@H]1C[C@H]1c1ccccc1
• Title of publication: Cobalt-Catalyzed Asymmetric Cyclopropanation with Diazosulfones: Rigidification and Polarization of Ligand Chiral Environment via Hydrogen Bonding and Cyclization
• Authors of publication: Shifa Zhu; Joshua V. Ruppel; Hongjian Lu; Lukasz Wojtas; X. Peter Zhang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 5042 - 5043
• a: 7.6379 ± 0.0017 Å
• b: 11.269 ± 0.003 Å
• c: 15.319 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1318.5 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0296
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No