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Information card for entry 4029458
Preview
Coordinates | 4029458.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H15 Br Cl N3 O3 |
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Calculated formula | C14 H15 Br Cl N3 O3 |
SMILES | BrC(=C\C(=O)N1N=c2n(cccc2Cl)C1CCCC)\C(=O)O |
Title of publication | Synthesis of diverse nitrogen-enriched heterocyclic scaffolds using a suite of tunable one-pot multicomponent reactions. |
Authors of publication | Martinez-Ariza, Guillermo; Ayaz, Muhammad; Medda, Federico; Hulme, Christopher |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 11 |
Pages of publication | 5153 - 5162 |
a | 8.9862 ± 0.0008 Å |
b | 9.873 ± 0.0009 Å |
c | 10.3897 ± 0.0009 Å |
α | 115.309 ± 0.002° |
β | 100.343 ± 0.003° |
γ | 104.653 ± 0.003° |
Cell volume | 761.34 ± 0.12 Å3 |
Cell temperature | 101 K |
Ambient diffraction temperature | 100.94 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0383 |
Residual factor for significantly intense reflections | 0.0349 |
Weighted residual factors for significantly intense reflections | 0.1038 |
Weighted residual factors for all reflections included in the refinement | 0.1068 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4029458.html
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