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Information card for entry 2221857
Preview
Coordinates | 2221857.cif |
---|---|
Structure factors | 2221857.hkl |
Original IUCr paper | HTML |
Chemical name | (1<i>R</i>,3<i>S</i>,5<i>R</i>,6<i>S</i>)-6-Acetoxy-8-methyl-3-(<i>p</i>- tolylsulfonyloxy)-8-azoniabicyclo[3.2.1]octane (2<i>R</i>,3<i>R</i>)-2,3-bis(benzoyloxy)-3-carboxypropanoate |
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Formula | C35 H37 N O13 S |
Calculated formula | C35 H37 N O13 S |
SMILES | S(=O)(=O)(O[C@@H]1C[C@H]2[NH+]([C@@H](C1)C[C@@H]2OC(=O)C)C)c1ccc(cc1)C.O=C([O-])[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O |
Title of publication | (1<i>R</i>,3<i>S</i>,5<i>R</i>,6<i>S</i>)-6-Acetoxy-8-methyl-3-(<i>p</i>-tolylsulfonyloxy)-8-azoniabicyclo[3.2.1]octane (2<i>R</i>,3<i>R</i>)-2,3-bis(benzoyloxy)-3-carboxypropanoate |
Authors of publication | Yang, Li-Min; Xie, Yi-Fan; Gu, Ya-Fang; Chen, Hong-Zhuan; Lu, Yang |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 5 |
Pages of publication | o1037 |
a | 7.4153 ± 0.0005 Å |
b | 19.2664 ± 0.0012 Å |
c | 24.7388 ± 0.0016 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3534.3 ± 0.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0859 |
Residual factor for significantly intense reflections | 0.0625 |
Weighted residual factors for significantly intense reflections | 0.1159 |
Weighted residual factors for all reflections included in the refinement | 0.1249 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2221857.html
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