Information card for entry 7213511

Structure parameters

• Formula: C9 H14 Br N O
• Calculated formula: C9 H14 Br N O
• SMILES: Br[C@@H]1[C@]2(O)N3[C@H](C1)CC[C@@H]3CC2.Br[C@H]1[C@@]2(O)N3[C@@H](C1)CC[C@H]3CC2
• 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: 7.5959 ± 0.0006 Å
• b: 11.2333 ± 0.001 Å
• c: 10.9437 ± 0.0009 Å
• α: 90°
• β: 99.459 ± 0.002°
• γ: 90°
• Cell volume: 921.1 ± 0.13 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: 0.0397
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No