Information card for entry 7213513

Structure parameters

• Formula: C9 H8 Br N O
• Calculated formula: C9 H8 Br N O
• SMILES: N12C3=CC(=O)[C@@H]2C(=C[C@@H]1CC3)Br.N12C3=CC(=O)[C@H]2C(=C[C@H]1CC3)Br
• 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: 7.471 ± 0.003 Å
• b: 7.526 ± 0.004 Å
• c: 9.411 ± 0.004 Å
• α: 70.19 ± 0.03°
• β: 68.2 ± 0.03°
• γ: 62.54 ± 0.03°
• Cell volume: 426.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0578
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No