Information card for entry 1553132

Structure parameters

• Formula: C2.889 H5.111 N0.222 O0.667 S0.222
• Calculated formula: C2.88889 H5.11111 N0.222222 O0.666667 S0.222222
• Title of publication: Studies on the asymmetric synthesis of pandamarilactonines: an unexpected syn-selective vinylogous Mannich reaction of N-tert-butanesulfinimines
• Authors of publication: Ye, Jian-Liang; Zhang, Yu-Feng; Liu, Yang; Zhang, Jin-Yuan; Ruan, Yuan-Ping; Huang, Pei-Qiang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 697
• a: 10.291 ± 0.002 Å
• b: 5.9808 ± 0.0012 Å
• c: 12.068 ± 0.002 Å
• α: 90°
• β: 103.531 ± 0.003°
• γ: 90°
• Cell volume: 722.1 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No