Information card for entry 2206992

Structure parameters

• 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 ų
• 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