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Information card for entry 7157393
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Coordinates | 7157393.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | trifluormethyl methoxyphenyl iminomethyl bromophenyl isoxal |
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Chemical name | 3-trifluormethyl-4-(2-methoxyphenyl)iminomethyl-5-(4-bromophenyl)-isoxal |
Formula | C18 H12 Br F3 N2 O2 |
Calculated formula | C18 H12 Br F3 N2 O2 |
SMILES | Brc1ccc(c2onc(c2/C=N/c2c(OC)cccc2)C(F)(F)F)cc1 |
Title of publication | 1,2-Addition to trifluoromethylated β-enamino diketones: regioselective synthesis of trifluoromethyl-containing azomethine pyrazoles and isoxazoles. |
Authors of publication | Pianoski, Karlos Eduardo; Poletto, Julia; Vieira da Silva, Michael Jackson; Ascencio Camargo, Jeniffer Nascimento; Jacomini, Andrey Petita; Gonçalves, Davana Silva; Back, Davi Fernando; Moura, Sidnei; Rosa, Fernanda Andreia |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2020 |
Journal volume | 18 |
Journal issue | 13 |
Pages of publication | 2524 - 2537 |
a | 12.889 ± 0.002 Å |
b | 5.2686 ± 0.001 Å |
c | 25.153 ± 0.005 Å |
α | 90° |
β | 97.851 ± 0.006° |
γ | 90° |
Cell volume | 1692.1 ± 0.5 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0921 |
Residual factor for significantly intense reflections | 0.0463 |
Weighted residual factors for significantly intense reflections | 0.1056 |
Weighted residual factors for all reflections included in the refinement | 0.1231 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
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/7157393.html
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Users of the data should acknowledge the original authors of the
structural data.