Information card for entry 4023912

Structure parameters

• Formula: C15 H15 Br N2 O2 S
• Calculated formula: C15 H15 Br N2 O2 S
• SMILES: Brc1ccc(cc1)CC(=N/S(=O)(=O)c1ccc(cc1)C)/N
• Title of publication: Synthetic Utility of Ammonium Salts in a Cu-Catalyzed Three-Component Reaction as a Facile Coupling Partner
• Authors of publication: Jinho Kim; S. Yunmi Lee; Junseung Lee; Youngkyu Do; Sukbok Chang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9454 - 9457
• a: 18.515 ± 0.002 Å
• b: 11.0857 ± 0.0012 Å
• c: 7.8824 ± 0.0009 Å
• α: 90°
• β: 95.619 ± 0.006°
• γ: 90°
• Cell volume: 1610.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1899
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.2145
• 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