Information card for entry 2206992
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| Chemical name |
(3aS,4S,4aS,7R,9S,9aS)-Methyl 4-benzyloxy-9-methanesulfonyloxy-2,2-dimethyl-8-oxo- octahydro-1,3-dioxa-5-thia-7a-aza-cyclopenta[f]azulene-7-carboxylate toluene solvate |
| Formula |
C28 H35 N O9 S2 |
| Calculated formula |
C28 H35 N O9 S2 |
| SMILES |
C1[C@@H](C(=O)OC)N2C(=O)[C@H]([C@@H]3[C@@H]([C@@H]([C@@H]2S1)OCc1ccccc1)OC(C)(C)O3)OS(=O)(=O)C.c1(ccccc1)C |
| Title of publication |
(3a<i>S</i>,4<i>S</i>,4a<i>S</i>,7<i>R</i>,9<i>S</i>,9a<i>S</i>)-Methyl 4-benzyloxy-9-methylsulfonyloxy-2,2-dimethyl-8-oxooctahydro-1,3-dioxa-5-thia-7a-azacyclopenta[<i>f</i>]azulene-7-carboxylate toluene solvate |
| Authors of publication |
Hörger, Rolf; Marsch, Michael; Geyer, Armin; Harms, Klaus |
| Journal of publication |
Acta Crystallographica Section E |
| Year of publication |
2005 |
| Journal volume |
61 |
| Journal issue |
10 |
| Pages of publication |
o3447 - o3448 |
| a |
10.1251 ± 0.0006 Å |
| b |
11.4082 ± 0.0005 Å |
| c |
25.4972 ± 0.0015 Å |
| α |
90° |
| β |
90° |
| γ |
90° |
| Cell volume |
2945.2 ± 0.3 Å3 |
| Cell temperature |
193 ± 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 significantly intense reflections |
0.0269 |
| Weighted residual factors for all reflections included in the refinement |
0.0491 |
| Goodness-of-fit parameter for all reflections included in the refinement |
0.89 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
Yes |
Version history
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