Information card for entry 1515392

Structure parameters

• Formula: C15 H12 Br N O4 S
• Calculated formula: C15 H12 Br N O4 S
• SMILES: Brc1ccc(cc1)C(=O)C[C@H]1NS(=O)(=O)Oc2c1cccc2
• Title of publication: Cyclic Aldimines as Superior Electrophiles for Cu-Catalyzed Decarboxylative Mannich Reaction of β-Ketoacids with a Broad Scope and High Enantioselectivity.
• Authors of publication: Zhang, Heng-Xia; Nie, Jing; Cai, Hua; Ma, Jun-An
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 2542 - 2545
• a: 5.7785 ± 0.0003 Å
• b: 7.0086 ± 0.0004 Å
• c: 36.717 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1487.01 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0262
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No