Information card for entry 4117433

Structure parameters

• Formula: C16 H15 Br N2 O2 S
• Calculated formula: C16 H15 Br N2 O2 S
• SMILES: Brc1ccc(S(=O)/N=C(/N(C)C)C(=O)c2ccccc2)cc1
• Title of publication: Rhodium(II)-Catalyzed Asymmetric Sulfur(VI) Reduction of Diazo Sulfonylamidines
• Authors of publication: Nicklas Selander; Valery V. Fokin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 2477 - 2480
• a: 9.7488 ± 0.0008 Å
• b: 8.9169 ± 0.0008 Å
• c: 19.246 ± 0.0017 Å
• α: 90°
• β: 104.633 ± 0.001°
• γ: 90°
• Cell volume: 1618.8 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No