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Information card for entry 7119748
Preview
Coordinates | 7119748.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H12 F3 N O |
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Calculated formula | C13 H12 F3 N O |
SMILES | C(Cc1cccc2c1c(C(=O)C)cn2C)(F)(F)F |
Title of publication | Palladium-catalyzed regioselective C-H fluoroalkylation of indoles at the C4-position. |
Authors of publication | Borah, Arun Jyoti; Shi, Zhuangzhi |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2017 |
Journal volume | 53 |
Journal issue | 28 |
Pages of publication | 3945 |
a | 7.8148 ± 0.0008 Å |
b | 10.2559 ± 0.0011 Å |
c | 14.9546 ± 0.0015 Å |
α | 90° |
β | 101.525 ± 0.003° |
γ | 90° |
Cell volume | 1174.4 ± 0.2 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0499 |
Residual factor for significantly intense reflections | 0.0445 |
Weighted residual factors for significantly intense reflections | 0.1177 |
Weighted residual factors for all reflections included in the refinement | 0.1227 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
194921 (current) | 2017-04-05 | cif/ Updating files of 7119748 Original log message: Adding full bibliography for 7119748.cif. |
7119748.cif |
194014 | 2017-03-07 | cif/ Adding structures of 7119748 via cif-deposit CGI script. |
7119748.cif |
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