Information card for entry 7131576

Structure parameters

• Formula: C24 H33 N O8 S Si
• Calculated formula: C24 H33 N O8 S Si
• SMILES: S1(=O)(=O)[C@@H]2N([C@@H]3c4c([C@H]2[C@](O[Si](C)(C)C(C)(C)C)(OC)C3)cccc4)C(=C1C(=O)OC)C(=O)OC.S1(=O)(=O)[C@H]2N([C@H]3c4c([C@@H]2[C@@](O[Si](C)(C)C(C)(C)C)(OC)C3)cccc4)C(=C1C(=O)OC)C(=O)OC
• Title of publication: Divergent access to fused <i>N</i>-heterocycle-thiazolines by solvent-dependent reaction of isoquinolinium thiolates with silylketene acetals.
• Authors of publication: Schifferer, Lukas; Hoppmann, Leon; Groeters, Robin; Mück-Lichtenfeld, Christian; Daniliuc, Constantin G.; García Mancheño, Olga
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 40
• Pages of publication: 6032 - 6035
• a: 8.3042 ± 0.0004 Å
• b: 11.0182 ± 0.0005 Å
• c: 14.6172 ± 0.0007 Å
• α: 105.403 ± 0.003°
• β: 96.905 ± 0.003°
• γ: 95.29 ± 0.003°
• Cell volume: 1269.23 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1022
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: single crystal
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No