Information card for entry 1554945

Structure parameters

• Formula: C17 H15 Br2 N O2
• Calculated formula: C17 H15 Br2 N O2
• SMILES: Br/C(=C\CBr)C(O)c1c(NC(=O)c2ccccc2)cccc1
• Title of publication: ortho-Amide-directed 2,4-dibromohydration of conjugated enynes
• Authors of publication: Wang, Yu-Chao; Wang, Rui-Xiang; Qiu, Guanyinsheng; Zhou, Hongwei; Xie, Wenlin; Liu, Jin-Biao
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 14
• Pages of publication: 2471
• a: 7.5896 ± 0.0008 Å
• b: 10.9767 ± 0.0011 Å
• c: 11.9609 ± 0.0013 Å
• α: 110.338 ± 0.004°
• β: 100.049 ± 0.004°
• γ: 106.048 ± 0.004°
• Cell volume: 856.49 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No