Information card for entry 7120372

Structure parameters

• Formula: C28 H21 Br N2 O S
• Calculated formula: C28 H21 Br N2 O S
• SMILES: Brc1sc(CC(C(=O)Nc2cccc3cccnc23)(c2ccccc2)c2ccccc2)cc1
• Title of publication: Nickel-Catalyzed Direct Alkylation of Thiophenes via Double C(sp3)-H/C(sp2)-H Bond Cleavage: The Importance of KH2PO4
• Authors of publication: Wang, Xie; Xie, peipei; Qiu, Renhua; Zhu, Longzhi; Liu, Ting; Li, You; Iwasaki, Takanori; Au, Chak-tong; Xu, Xinhua; Xia, Yuanzhi; Yin, Shuang-Feng; Kambe, Nobuaki
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 8.1995 ± 0.0004 Å
• b: 15.8435 ± 0.0009 Å
• c: 19.7549 ± 0.0011 Å
• α: 113.343 ± 0.003°
• β: 98.556 ± 0.004°
• γ: 90.398 ± 0.004°
• Cell volume: 2323.9 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.1132
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No