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Information card for entry 4033126
Preview
Coordinates | 4033126.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H24 N2 O8 S2 |
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Calculated formula | C18 H24 N2 O8 S2 |
SMILES | S(=O)(=O)(N1[C@@H](C[C@@](SC(C)(C)C)(C1)C(=O)OC)C(=O)OC)c1ccc(N(=O)=O)cc1 |
Title of publication | Enantioselective Synthesis of Alkylthioetherpyrrolidine Derivatives via [3+2] Cycloaddition of α-Thioacrylates with Isocyanoacetates. |
Authors of publication | Wang, Zhi-Peng; Li, Zi-Rui; Wu, Qi; Peng, Xiao-Jiao; Shao, Pan-Lin; He, Yun |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 23 |
Pages of publication | 12869 - 12876 |
a | 9.4609 ± 0.0005 Å |
b | 9.552 ± 0.0004 Å |
c | 12.1087 ± 0.0005 Å |
α | 90° |
β | 89.67 ± 0.004° |
γ | 90° |
Cell volume | 1094.25 ± 0.09 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293.15 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0513 |
Residual factor for significantly intense reflections | 0.0438 |
Weighted residual factors for significantly intense reflections | 0.1019 |
Weighted residual factors for all reflections included in the refinement | 0.109 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation probe | x-ray |
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/4033126.html
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Users of the data should acknowledge the original authors of the
structural data.