Information card for entry 4037220

Structure parameters

• Formula: C15 H11 Br N O5 S
• Calculated formula: C15 H11 Br N O5 S
• SMILES: c1(ccc(cc1)OC(=O)C[C@@H]1c2ccccc2OS(=O)(=O)N1)Br
• Title of publication: Catalytic Asymmetric Decarboxylative Mannich Reaction of Malonic Acid Half Esters with Cyclic Aldimines: Access to Chiral β-Amino Esters and Chroman-4-amines.
• Authors of publication: Jia, Chun-Man; Zhang, Heng-Xia; Nie, Jing; Ma, Jun-An
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 18
• Pages of publication: 8561 - 8569
• a: 8.962 ± 0.009 Å
• b: 7.654 ± 0.007 Å
• c: 11.568 ± 0.012 Å
• α: 90°
• β: 101.058 ± 0.009°
• γ: 90°
• Cell volume: 778.8 ± 1.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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 all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.2725
• Weighted residual factors for all reflections included in the refinement: 0.2784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No