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Information card for entry 7101488
Preview
Coordinates | 7101488.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H10 Br N5 O6 |
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Calculated formula | C20 H10 Br N5 O6 |
SMILES | Brc1ccc(C2=Cc3[n+](cccc3)C3(C2=O)C(=CC(N(=O)=O)=C2[N-]ON=C32)N(=O)=O)cc1 |
Title of publication | Ring Opening and Ring Closure in an Indolizine Structure Activated through SNAr Coupling with Superelectrophilic 4,6-Dinitrobenzofuroxan. An Unusual Intramolecular Oxygen Transfer from a N-Oxide Functionality. |
Authors of publication | Sergey Kurbatov; Vladimir Minkin; Artem Tatarov; Regis Goumont; Francois Terrier |
Journal of publication | Chemical Communications |
Year of publication | 2006 |
Journal issue | 41 |
a | 7.151 ± 0.0014 Å |
b | 19.421 ± 0.004 Å |
c | 14.006 ± 0.003 Å |
α | 90° |
β | 102.22 ± 0.03° |
γ | 90° |
Cell volume | 1901.1 ± 0.7 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.1274 |
Residual factor for significantly intense reflections | 0.048 |
Weighted residual factors for significantly intense reflections | 0.1055 |
Weighted residual factors for all reflections included in the refinement | 0.1263 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7101488.html
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