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Information card for entry 1555566
Preview
Coordinates | 1555566.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2-Methylnaphthalen-1-yl(S,E)-4-(4-fluorophenyl)-2-{(S)-[(4-methylphenyl) sulfonamido](phenyl)methyl}but-3-enoate dimethyl sulfoxide solvate |
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Formula | C37 H36 F N O5 S2 |
Calculated formula | C37 H36 F N O5 S2 |
SMILES | S(=O)(=O)(N[C@H](c1ccccc1)[C@H](/C=C/c1ccc(F)cc1)C(=O)Oc1c2ccccc2ccc1C)c1ccc(cc1)C.S(=O)(C)C |
Title of publication | Organocatalyzed Enantioselective Direct Mannich Reaction of α-Styrylacetates. |
Authors of publication | Guang, Jie; Rout, Saroj; Bihani, Manisha; Larson, Ariel J.; Arman, Hadi D.; Zhao, John C.-G. |
Journal of publication | Organic letters |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 11 |
Pages of publication | 2648 - 2651 |
a | 8.6308 ± 0.0013 Å |
b | 13.95 ± 0.002 Å |
c | 15.866 ± 0.003 Å |
α | 102.47 ± 0.011° |
β | 103.64 ± 0.011° |
γ | 105.496 ± 0.013° |
Cell volume | 1707.7 ± 0.5 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0749 |
Residual factor for significantly intense reflections | 0.0636 |
Weighted residual factors for significantly intense reflections | 0.1332 |
Weighted residual factors for all reflections included in the refinement | 0.1389 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
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/1555566.html
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Users of the data should acknowledge the original authors of the
structural data.