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Information card for entry 4036162
Preview
Coordinates | 4036162.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 1,2,4-thiadiazinane 6b |
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Chemical name | Ethyl rel(4bR,5R,13bS)-4b,5,9,13b,15,16-hexahydro-8H-[1,2,4]thiadiazino[3,2-a:5,4-a']diisoquinoline-5-carboxylate 6,6-dioxide |
Formula | C22 H24 N2 O4 S |
Calculated formula | C22 H24 N2 O4 S |
SMILES | S1(=O)(=O)N2CCc3c(cccc3)[C@H]2N2CCc3ccccc3[C@H]2[C@H]1C(=O)OCC.S1(=O)(=O)N2CCc3c(cccc3)[C@@H]2N2CCc3ccccc3[C@@H]2[C@@H]1C(=O)OCC |
Title of publication | Substituent-controlled annuloselectivity and stereoselectivity in the sulfa-Staudinger cycloadditions. |
Authors of publication | Yang, Zhanhui; Chen, Ning; Xu, Jiaxi |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 7 |
Pages of publication | 3611 - 3620 |
a | 7.916 ± 0.0013 Å |
b | 13.6054 ± 0.001 Å |
c | 17.845 ± 0.002 Å |
α | 90° |
β | 94.441 ± 0.014° |
γ | 90° |
Cell volume | 1916.1 ± 0.4 Å3 |
Cell temperature | 106.7 K |
Ambient diffraction temperature | 106.7 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.046 |
Residual factor for significantly intense reflections | 0.0373 |
Weighted residual factors for significantly intense reflections | 0.0838 |
Weighted residual factors for all reflections included in the refinement | 0.0897 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4036162.html
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