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Information card for entry 4030588
Preview
Coordinates | 4030588.cif |
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Original paper (by DOI) | HTML |
Formula | C40 H32 Br N O4 S |
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Calculated formula | C40 H32 Br N O4 S |
SMILES | Brc1ccc([C@@H]2[C@H]3[C@@H](C(=O)/C2=C(\NS(=O)(=O)c2ccc(cc2)C)c2ccccc2)[C@H](c2c3cccc2)CC(=O)c2ccccc2)cc1 |
Title of publication | N-Heterocyclic Carbene-Catalyzed Diastereoselective and Enantioselective Reaction of 2-Aroylvinylcinnamaldehydes with α,β-Unsaturated Imines: Complete Control and Switch of Diastereoselectivity by N-Substituents of Catalysts. |
Authors of publication | Wang, Zi-Tian; Zhao, Yuan; Wang, Zhan-Yong; Cheng, Ying |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 3 |
Pages of publication | 1727 - 1734 |
a | 10.1133 ± 0.0017 Å |
b | 13.543 ± 0.002 Å |
c | 23.296 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3190.7 ± 0.9 Å3 |
Cell temperature | 113 ± 2 K |
Ambient diffraction temperature | 113 ± 2 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0492 |
Residual factor for significantly intense reflections | 0.0391 |
Weighted residual factors for significantly intense reflections | 0.0688 |
Weighted residual factors for all reflections included in the refinement | 0.0727 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178484 (current) | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/05. |
4030588.cif |
132944 | 2015-03-04 | cif/ Updating files of 4030588, 4030589 Original log message: Adding full bibliography for 4030588--4030589.cif. |
4030588.cif |
130763 | 2015-02-04 | cif/ Adding structures of 4030588 via cif-deposit CGI script. |
4030588.cif |
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