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Information card for entry 1554699
Preview
Coordinates | 1554699.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H16 Br2 F N O3 S |
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Calculated formula | C18 H16 Br2 F N O3 S |
SMILES | BrC(=C1\OC(CN1S(=O)(=O)c1ccc(cc1)C)CBr)\c1cccc(F)c1 |
Title of publication | Reactivity of epoxy-ynamides with metal halides: nucleophile (Br/Cl/OH)-assisted tandem intramolecular 5-exo-dig or 6-endo-dig cyclisation and AgF2-promoted oxidation |
Authors of publication | Anitha, Mandala; Shankar, Mallepalli; Kumara Swamy, K. C. |
Journal of publication | Organic Chemistry Frontiers |
Year of publication | 2019 |
Journal volume | 6 |
Journal issue | 8 |
Pages of publication | 1133 |
a | 6.9921 ± 0.0003 Å |
b | 11.2113 ± 0.0006 Å |
c | 12.4434 ± 0.0007 Å |
α | 96.443 ± 0.002° |
β | 95.376 ± 0.002° |
γ | 95.626 ± 0.002° |
Cell volume | 959.19 ± 0.09 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0551 |
Residual factor for significantly intense reflections | 0.0479 |
Weighted residual factors for significantly intense reflections | 0.1414 |
Weighted residual factors for all reflections included in the refinement | 0.1485 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.897 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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