Information card for entry 1503153

Structure parameters

• Formula: C17 H23 Br N2 O0 S
• Calculated formula: C17 H23 Br N2 S
• SMILES: Br/C=C(/CCCCCCCC)Sc1nc2c(cccc2)[nH]1
• Title of publication: Copper-catalyzed synthesis of N-fused heterocycles through regioselective 1,2-aminothiolation of 1,1-dibromoalkenes.
• Authors of publication: Xu, Hui; Zhang, Yin; Huang, Jianqiang; Chen, Wanzhi
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 16
• Pages of publication: 3704 - 3707
• a: 8.7689 ± 0.0003 Å
• b: 24.7018 ± 0.0006 Å
• c: 9.0693 ± 0.0004 Å
• α: 90°
• β: 112.788 ± 0.005°
• γ: 90°
• Cell volume: 1811.14 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0561
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No