Information card for entry 7152188

Structure parameters

• Formula: C10 H12 Br N O2
• Calculated formula: C10 H12 Br N O2
• SMILES: Brc1ccc(cc1)[C@@H]1CNC(=O)C1.O
• Title of publication: Mono thiomalonates as thioester enolate equivalents‒enantioselective 1,4-addition reactions to nitroolefins under mild conditions.
• Authors of publication: Clerici, Paolo; Wennemers, Helma
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 110 - 113
• a: 5.812 ± 0.0005 Å
• b: 6.7788 ± 0.0006 Å
• c: 25.807 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1016.75 ± 0.15 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• 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: 0.0412
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for all reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.021
• Weighted residual factors for all reflections included in the refinement: 0.0205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No