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Information card for entry 1519272
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Coordinates | 1519272.cif |
---|
Formula | C16 H17 F3 O2 |
---|---|
Calculated formula | C16 H17 F3 O2 |
SMILES | FC(F)(F)[C@@](O)(C1=COCCC1)[C@H](C=C)c1ccccc1.FC(F)(F)[C@](O)(C1=COCCC1)[C@@H](C=C)c1ccccc1 |
Title of publication | 2-(3,4-Dihydro-2H-pyran-5-yl)-1,1,1-trifluoro-3-phenylpent-4-en-2-ol |
Authors of publication | Metwally, R. N.; Salem, E. E. -D. M.; El-Sagheer, A. H.; Mellor, J. M.; Coles, Simon J. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2000 |
Pages of publication | 78 |
a | 9.2288 ± 0.0018 Å |
b | 20.362 ± 0.004 Å |
c | 7.6375 ± 0.0015 Å |
α | 90° |
β | 91 ± 0.03° |
γ | 90° |
Cell volume | 1435 ± 0.5 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.086 |
Residual factor for significantly intense reflections | 0.0571 |
Weighted residual factors for significantly intense reflections | 0.1599 |
Weighted residual factors for all reflections included in the refinement | 0.1774 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.136 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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