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Information card for entry 1519326
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Coordinates | 1519326.cif |
---|
Formula | C36 H38 N2 O10 S |
---|---|
Calculated formula | C36 H38 N2 O10 S |
SMILES | c1ccccc1CN(C)C(=O)N(c1ccccc1)C(=O)[C@]1(c2ccccc2)[C@H]([C@H]([C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)S1 |
Title of publication | trans-3-(Tetra-O-acetyl-D-arabino-tetritol-1'-yl)-2-(2-phenyl-4-benzyl-1,3- dioxo-2,4-diazapentyl)-2-phenylthiirane |
Authors of publication | Light, Mark E.; Jimenez, J. L.; Hursthouse, Michael B.; Palacios, J. C.; Gordillo, R.; Clemente, F. R.; Cintas, P.; Babiano, R.; Avalos, M. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2001 |
Pages of publication | 131 |
a | 7.8231 ± 0.0002 Å |
b | 12.9445 ± 0.0003 Å |
c | 17.3686 ± 0.0004 Å |
α | 90° |
β | 95.668 ± 0.001° |
γ | 90° |
Cell volume | 1750.25 ± 0.07 Å3 |
Cell temperature | 180 ± 2 K |
Ambient diffraction temperature | 180 ± 2 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 | 0.0475 |
Residual factor for significantly intense reflections | 0.0418 |
Weighted residual factors for significantly intense reflections | 0.1006 |
Weighted residual factors for all reflections included in the refinement | 0.1037 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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