Information card for entry 1549853

Structure parameters

• Formula: C19 H15 Br N2 O3
• Calculated formula: C19 H15 Br N2 O3
• SMILES: Brc1c(C(CC#CC)(C#N)c2ccc(cc2)OC)ccc(c1)N(=O)=O
• Title of publication: Transition metal-free direct dehydrogenative arylation of activated C(sp³)-H bonds: synthetic ambit and DFT reactivity predictions.
• Authors of publication: Lovato, Kaitlyn; Guo, Lirong; Xu, Qing-Long; Liu, Fengting; Yousufuddin, Muhammed; Ess, Daniel H.; Kürti, László; Gao, Hongyin
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 41
• Pages of publication: 7992 - 7999
• a: 10.499 ± 0.003 Å
• b: 20.581 ± 0.006 Å
• c: 8.367 ± 0.002 Å
• α: 90°
• β: 108.054 ± 0.003°
• γ: 90°
• Cell volume: 1718.9 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 5
• 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: 0.0796
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No