Information card for entry 7213512

Structure parameters

• Formula: C9 H11 Br2 N O2
• Calculated formula: C9 H11 Br2 N O2
• SMILES: BrC(Br)C[C@@H]1N2C(=O)C=C[C@@]2(O)CC1.BrC(Br)C[C@H]1N2C(=O)C=C[C@]2(O)CC1
• Title of publication: Azatriquinanes. Part 4.1 The chemistry of azatriquinenamine and its bromination productsElectronic supplementary information (ESI) available: 1H-NMR spectra for all new compounds described in this work. See http://www.rsc.org/suppdata/p1/b1/b107707d/
• Authors of publication: Lera, Manuel; Blake, Alexander J.; Wilson, Claire; Mascal, Mark
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 23
• Pages of publication: 3145
• a: 7.9285 ± 0.0007 Å
• b: 15.3908 ± 0.0013 Å
• c: 8.6509 ± 0.0007 Å
• α: 90°
• β: 92.781 ± 0.002°
• γ: 90°
• Cell volume: 1054.39 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0321
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No