Information card for entry 4033096

Structure parameters

• Formula: C32 H33 Br N2 O8 S
• Calculated formula: C32 H33 Br N2 O8 S
• SMILES: Brc1ccc([C@H](C(C(=O)OCC)(/N=C/c2ccccc2NS(=O)(=O)c2ccc(cc2)C)C(=O)OCC)C(=C)C(=O)OC)cc1
• Title of publication: Organocatalytic Asymmetric Allylic Alkylation of Morita-Baylis-Hillman Carbonates with Diethyl 2-Aminomalonate Assisted by In Situ Protection.
• Authors of publication: Zheng, Yu; Wang, Jing; Xia, Peng-Ju; Zhao, Qing-Lan; Xiao, Jun-An; Xiang, Hao-Yue; Chen, Xiao-Qing; Yang, Hua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12202 - 12208
• a: 18.2219 ± 0.0007 Å
• b: 8.5559 ± 0.0003 Å
• c: 21.5811 ± 0.0008 Å
• α: 90°
• β: 90.875 ± 0.002°
• γ: 90°
• Cell volume: 3364.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No