Information card for entry 4031526

Structure parameters

• Formula: C17 H16 Br N2 O
• Calculated formula: C17 H16 Br N2 O
• SMILES: Brc1cccc(N2OC3N(CCC3)c3ccccc3C2)c1
• Title of publication: Construction of Oxadiazepines via Lewis Acid-Catalyzed Tandem 1,5-Hydride Shift/Cyclization.
• Authors of publication: Chang, Yong-Zhi; Li, Ming-Lei; Zhao, Wen-Feng; Wen, Xiaoan; Sun, Hongbin; Xu, Qing-Long
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 19
• Pages of publication: 9620 - 9627
• a: 9.201 ± 0.0018 Å
• b: 9.605 ± 0.0019 Å
• c: 9.688 ± 0.0019 Å
• α: 105.73 ± 0.03°
• β: 101.83 ± 0.03°
• γ: 107.8 ± 0.03°
• Cell volume: 744.9 ± 0.4 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: 0.1188
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No