Information card for entry 4104850

Structure parameters

• Formula: C12 H15 Br N2 O3 S
• Calculated formula: C12 H15 Br N2 O3 S
• SMILES: Brc1csc(C(=O)[C@H](CN(=O)=O)C2CCCCC2)n1
• Title of publication: Catalytic Asymmetric Intermolecular Stetter Reaction of Heterocyclic Aldehydes with Nitroalkenes: Backbone Fluorination Improves Selectivity
• Authors of publication: Daniel A. DiRocco; Kevin M. Oberg; Derek M. Dalton; Tomislav Rovis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 10872 - 10874
• a: 5.6745 ± 0.0003 Å
• b: 13.5498 ± 0.0006 Å
• c: 17.9944 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1383.56 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 120 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: 0.0455
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No