Information card for entry 7156270

Structure parameters

• Formula: C H Br0 N O
• Calculated formula: C2.6087 Br0.173913 O0.347826
• Title of publication: Regioselective 5-exo-dig oxy-cyclization of 2-alkynylbenzamide for the synthesis of isobenzofuran-1-imines and isobenzofuran.
• Authors of publication: Wang, Rui-Xiang; Yuan, Si-Tian; Liu, Jin-Biao; Wu, Jie; Qiu, Guanyinsheng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 4501 - 4508
• a: 7.8543 ± 0.0005 Å
• b: 20.6582 ± 0.0009 Å
• c: 8.3912 ± 0.0005 Å
• α: 90°
• β: 116.689 ± 0.008°
• γ: 90°
• Cell volume: 1216.46 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.2157
• Residual factor for significantly intense reflections: 0.2119
• Weighted residual factors for significantly intense reflections: 0.6061
• Weighted residual factors for all reflections included in the refinement: 0.6139
• Goodness-of-fit parameter for all reflections included in the refinement: 6.194
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No