Information card for entry 7153950

Structure parameters

• Formula: C18 H14 Br N O2
• Calculated formula: C18 H14 Br N O2
• SMILES: Brc1ccc(C2OCC(=O)n3c2c(c2ccccc32)C)cc1
• Title of publication: Scandium-catalyzed tandem selective oxirane ring-opening/Friedel-Crafts alkylation: a facile access to [1,4]oxazino[4,3-a]indoles and 3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazines.
• Authors of publication: Wei, Lai; Liu, Lu; Zhang, Junliang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 35
• Pages of publication: 6869 - 6877
• a: 11.9849 ± 0.0008 Å
• b: 8.8043 ± 0.0006 Å
• c: 14.3967 ± 0.001 Å
• α: 90°
• β: 93.67 ± 0.002°
• γ: 90°
• Cell volume: 1516.01 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.052
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No