Information card for entry 1553738

Structure parameters

• Chemical name: N-(3-(4-bromophenyl)-5-methylene-2-oxooxazolidin-4-yl)-4-methylbenzenesulfonamide
• Formula: C17 H13 Br N2 O4 S
• Calculated formula: C17 H13 Br N2 O4 S
• SMILES: Brc1ccc(N2C(NS(=O)(=O)c3ccc(cc3)C)C(=C)OC2=O)cc1
• Title of publication: Rhodium-catalyzed denitrogenative transannulation of 1,2,3-triazolyl-carbamates: efficient access to 4-aminooxazolidinones
• Authors of publication: Pal, Kuntal; Volla, Chandra M. R.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 1380
• a: 17.5147 ± 0.001 Å
• b: 7.024 ± 0.003 Å
• c: 15.73 ± 0.009 Å
• α: 90°
• β: 114.033 ± 0.006°
• γ: 90°
• Cell volume: 1767.4 ± 1.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0547
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No