Information card for entry 4117432

Structure parameters

• Formula: C16 H15 Br N4 O2 S
• Calculated formula: C16 H15 Br N4 O2 S
• SMILES: Brc1ccc(S(=O)(=O)/N=C(N(C)C)\C(=N#N)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: 14.646 ± 0.0008 Å
• b: 11.1689 ± 0.0006 Å
• c: 10.6985 ± 0.0006 Å
• α: 90°
• β: 103.614 ± 0.002°
• γ: 90°
• Cell volume: 1700.89 ± 0.16 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No