Information card for entry 7213514

Structure parameters

• Formula: C9 H11 Br2 N O2
• Calculated formula: C9 H11 Br2 N O2
• SMILES: N12[C@]3(O)C(=O)C[C@H]1CC[C@H]2CC3(Br)Br.N12[C@@]3(O)C(=O)C[C@@H]1CC[C@@H]2CC3(Br)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: 6.5196 ± 0.0009 Å
• b: 8.205 ± 0.001 Å
• c: 10.465 ± 0.002 Å
• α: 100.683 ± 0.002°
• β: 97.512 ± 0.003°
• γ: 112.135 ± 0.003°
• Cell volume: 497.04 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0518
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No