Information card for entry 4022225

Structure parameters

• Chemical name: N-[(2R)-Thiophenyl-2-allyl-phenylacetyl] (1S)-camphorsultam
• Formula: C27 H31 N O3 S2
• Calculated formula: C27 H31 N O3 S2
• SMILES: S(c1ccccc1)[C@](c1ccccc1)(CC=C)C(=O)N1S(=O)(=O)C[C@]23[C@@H]1C[C@H](CC2)C3(C)C
• Title of publication: Catalytic Asymmetric [2,3]-Sigmatropic Rearrangement of Sulfur Ylides Generated from Copper(I) Carbenoids and Allyl Sulfides
• Authors of publication: Xiaomei Zhang; Zhaohui Qu; Zhihua Ma; Weifeng Shi; Xianglin Jin; Jianbo Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2002
• Journal volume: 67
• Pages of publication: 5621 - 5625
• a: 14.808 ± 0.001 Å
• b: 15.348 ± 0.001 Å
• c: 11.096 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2521.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0501
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.0416
• Goodness-of-fit parameter for all reflections included in the refinement: 0.699
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No