Information card for entry 1542696

Structure parameters

• Formula: C18 H12 Br2 O2 S
• Calculated formula: C18 H12 Br2 O2 S
• SMILES: Brc1ccc(cc1)C(=O)c1cc(c(c2ccc(Br)cc2)o1)SC
• Title of publication: Synthesis of 2,4,5-Trisubstituted Furans via a Triple C(sp(3))-H Functionalization Reaction Using Rongalite as the C1 Unit.
• Authors of publication: Wang, Miao; Xiang, Jia-Chen; Cheng, Yan; Wu, Yan-Dong; Wu, An-Xin
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 3
• Pages of publication: 524 - 527
• a: 7.9582 ± 0.0015 Å
• b: 8.0654 ± 0.0015 Å
• c: 13.665 ± 0.003 Å
• α: 82.257 ± 0.003°
• β: 84.908 ± 0.003°
• γ: 72.622 ± 0.003°
• Cell volume: 828.3 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No