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Information card for entry 7213516
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Coordinates | 7213516.cif |
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Original paper (by DOI) | HTML |
Formula | C9 H9 Br2 N O |
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Calculated formula | C9 H9 Br2 N O |
SMILES | BrC1=C[C@@H]2N3C1(O)C(=C[C@@H]3CC2)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 | 11.049 ± 0.003 Å |
b | 14.876 ± 0.004 Å |
c | 13.085 ± 0.003 Å |
α | 90° |
β | 109.177 ± 0.005° |
γ | 90° |
Cell volume | 2031.4 ± 0.9 Å3 |
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/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0609 |
Residual factor for significantly intense reflections | 0.0338 |
Weighted residual factors for significantly intense reflections | 0.0571 |
Weighted residual factors for all reflections included in the refinement | 0.0603 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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