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Information card for entry 2006871
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Coordinates | 2006871.cif |
---|---|
Structure factors | 2006871.hkl |
Original IUCr paper | HTML |
Chemical name | S~S~-N(1S),2S,3R,4R,5R-N-[(1-Hydroxymethyl)-2-(methylpropyl)]-3- hydroxy-4-methyl-5-(4-methylphenylsulfonimidoylmethyl)-1-(4- methylphenylsulfonyl)-2-(phenylmethyl)-pyrrolidine |
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Formula | C32 H42 N2 O5 S2 |
Calculated formula | C32 H42 N2 O5 S2 |
SMILES | C([S@](=O)(c1ccc(C)cc1)=N[C@H](CO)C(C)C)[C@@H]1[C@@H](C)[C@@H](O)[C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1 |
Title of publication | (2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>R</i>,S<i>S</i>)-2-Benzyl-3-hydroxy-5-{<i>N</i>-[(<i>S</i>)-1-hydroxy-3-methylbut-2-yl]-4-methylphenylsulfonimidoylmethyl}-4-methyl-1-(4-methylphenylsulfonyl)pyrrolidine at 140K |
Authors of publication | Bolte, Michael |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1997 |
Journal volume | 53 |
Journal issue | 12 |
Pages of publication | IUC9700029 |
a | 11.1376 ± 0.0004 Å |
b | 11.3443 ± 0.0004 Å |
c | 13.2368 ± 0.0004 Å |
α | 90° |
β | 109.884 ± 0.001° |
γ | 90° |
Cell volume | 1572.74 ± 0.09 Å3 |
Cell temperature | 140 K |
Ambient diffraction temperature | 140 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 | 0.0652 |
Residual factor for significantly intense reflections | 0.0437 |
Weighted residual factors for all reflections | 0.095 |
Weighted residual factors for significantly intense reflections | 0.0849 |
Goodness-of-fit parameter for all reflections | 1.055 |
Goodness-of-fit parameter for significantly intense reflections | 1.051 |
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/2006871.html
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Users of the data should acknowledge the original authors of the
structural data.