Information card for entry 1546422

Structure parameters

• Formula: C12 H10 Br N O3 S
• Calculated formula: C12 H10 Br N O3 S
• SMILES: Brc1ccc(C2=NS(=O)(=O)OCC3=C2CC3)cc1
• Title of publication: Rh(II)-Catalyzed Chemoselective Oxidative Amination and Cyclization Cascade of 1-(Arylethynyl)cycloalkyl)methyl Sulfamates.
• Authors of publication: Pan, Dong; Wei, Yin; Shi, Min
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3584 - 3587
• a: 12.1801 ± 0.0015 Å
• b: 14.4847 ± 0.0018 Å
• c: 15.6426 ± 0.0019 Å
• α: 89.1 ± 0.003°
• β: 82.956 ± 0.003°
• γ: 66.053 ± 0.002°
• Cell volume: 2501.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No