Information card for entry 4027906

Structure parameters

• Formula: C17 H15 Br N2 O2
• Calculated formula: C17 H15 Br N2 O2
• SMILES: Brc1ccc(c2nc3c(nc2C(OC)OC)cccc3)cc1
• Title of publication: Multifold Bond Cleavage and Formation between MeOH and Quinoxalines (or Benzothiazoles): Synthesis of Carbaldehyde Dimethyl Acetals
• Authors of publication: Yunkui Liu; Bo Jiang; Wei Zhang; Zhenyuan Xu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 966 - 980
• a: 10.1487 ± 0.0005 Å
• b: 7.5675 ± 0.0004 Å
• c: 20.4078 ± 0.0009 Å
• α: 90°
• β: 94.563 ± 0.002°
• γ: 90°
• Cell volume: 1562.36 ± 0.13 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.0997
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No