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Information card for entry 1555749
Preview
Coordinates | 1555749.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H9 F3 O4 |
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Calculated formula | C12 H9 F3 O4 |
SMILES | C1(=O)c2ccccc2CC(C(=O)OC)(C(F)(F)F)O1 |
Title of publication | Annulation of o-Quinodimethanes through N-Heterocyclic Carbene Catalysis for the Synthesis of 1-Isochromanones. |
Authors of publication | Janssen-Müller, Daniel; Singha, Santanu; Olyschläger, Theresa; Daniliuc, Constantin G.; Glorius, Frank |
Journal of publication | Organic letters |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 17 |
Pages of publication | 4444 - 4447 |
a | 13.301 ± 0.003 Å |
b | 5.8835 ± 0.0012 Å |
c | 15.051 ± 0.003 Å |
α | 90° |
β | 98.531 ± 0.01° |
γ | 90° |
Cell volume | 1164.8 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
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 | 0.1083 |
Residual factor for significantly intense reflections | 0.0893 |
Weighted residual factors for significantly intense reflections | 0.2456 |
Weighted residual factors for all reflections included in the refinement | 0.2759 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1555749.html
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