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Information card for entry 1508812
Preview
Coordinates | 1508812.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H14 F3 N O3 S |
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Calculated formula | C13 H14 F3 N O3 S |
SMILES | C1[C@@]2([C@H]([C@@H](C(F)(F)F)N1S(=O)(=O)c1ccc(cc1)C)O2)C.C1[C@]2([C@@H]([C@H](C(F)(F)F)N1S(=O)(=O)c1ccc(cc1)C)O2)C |
Title of publication | Diastereoselective Synthesis of CF(3)-Substituted, Epoxide-Fused Heterocycles with β-(Trifluoromethyl)vinylsulfonium Salts. |
Authors of publication | Fritz, Sven P.; West, Thomas H.; McGarrigle, Eoghan M.; Aggarwal, Varinder K. |
Journal of publication | Organic letters |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 24 |
Pages of publication | 6370 - 6373 |
a | 5.2452 ± 0.0009 Å |
b | 27.662 ± 0.005 Å |
c | 9.8539 ± 0.0017 Å |
α | 90° |
β | 101.11 ± 0.004° |
γ | 90° |
Cell volume | 1402.9 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0309 |
Residual factor for significantly intense reflections | 0.0306 |
Weighted residual factors for significantly intense reflections | 0.081 |
Weighted residual factors for all reflections included in the refinement | 0.0812 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/1508812.html
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Users of the data should acknowledge the original authors of the
structural data.