Information card for entry 7109659

Structure parameters

• Formula: C23 H21 Br N2 O2
• Calculated formula: C23 H21 Br N2 O2
• Title of publication: Enantioselective synthesis of benzofurans and benzoxazines via an olefin cross-metathesis-intramolecular oxo-Michael reaction
• Authors of publication: Jun-Wei Zhang; Quan Cai; Qing Gu; Xiao-Xin Shi; Shu-Li You
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7750
• a: 5.1604 ± 0.0007 Å
• b: 13.8657 ± 0.0019 Å
• c: 14.351 ± 0.002 Å
• α: 104.433 ± 0.003°
• β: 90.414 ± 0.003°
• γ: 95.735 ± 0.003°
• Cell volume: 988.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1173
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.2263
• Weighted residual factors for all reflections included in the refinement: 0.2364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No