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Information card for entry 4117235
Preview
Coordinates | 4117235.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H19 N O2 S |
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Calculated formula | C16 H19 N O2 S |
SMILES | S(=O)(=O)(N1CC2=CCC[C@]2(C1)C=C)c1ccc(cc1)C |
Title of publication | Asymmetric Rh(I)-Catalyzed Intramolecular [3 + 2] Cycloaddition of 1-Yne-vinylcyclopropanes for Bicyclo[3.3.0] Compounds with a Chiral Quaternary Carbon Stereocenter and Density Functional Theory Study of the Origins of Enantioselectivity |
Authors of publication | Mu Lin; Guan-Yu Kang; Yi-An Guo; Zhi-Xiang Yu |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2012 |
Journal volume | 134 |
Pages of publication | 398 - 405 |
a | 16.901 ± 0.003 Å |
b | 9.2889 ± 0.0019 Å |
c | 19.688 ± 0.004 Å |
α | 90° |
β | 106.99 ± 0.03° |
γ | 90° |
Cell volume | 2956 ± 1.1 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.0568 |
Residual factor for significantly intense reflections | 0.0531 |
Weighted residual factors for significantly intense reflections | 0.1308 |
Weighted residual factors for all reflections included in the refinement | 0.1336 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
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/4117235.html
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