Information card for entry 1516034

Structure parameters

• Formula: C29 H31 Cl2 N O6 S
• Calculated formula: C29 H31 Cl2 N O6 S
• SMILES: Clc1c(Cl)cc(c(C(=O)N2S(=O)(=O)C[C@]34[C@H]2C[C@H](C3(C)C)CC4)c1)C(=O)OC[C@H]1[C@H](OCC1)c1ccccc1
• Title of publication: Secondary stereocontrolling interactions in chiral Brønsted acid catalysis: study of a Petasis‒Ferrier-type rearrangement catalyzed by chiral phosphoric acids
• Authors of publication: Kanomata, Kyohei; Toda, Yasunori; Shibata, Yukihiro; Yamanaka, Masahiro; Tsuzuki, Seiji; Gridnev, Ilya D.; Terada, Masahiro
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 3515
• a: 11.615 ± 0.004 Å
• b: 8.416 ± 0.003 Å
• c: 15.096 ± 0.005 Å
• α: 90°
• β: 109.245 ± 0.008°
• γ: 90°
• Cell volume: 1393.2 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No