Information card for entry 2018236

Structure parameters

• Chemical name: <i>O</i>-Tosyl cinchonine
• Formula: C26 H28 N2 O3 S
• Calculated formula: C26 H28 N2 O3 S
• SMILES: S(=O)(=O)(O[C@H]([C@@H]1N2C[C@@H]([C@@H](CC2)C1)C=C)c1ccnc2ccccc12)c1ccc(cc1)C
• Title of publication: Tosyl esters of cinchonidine and cinchonine alkaloids: the structure‒reactivity relationship in the hydrolysis to 9-epibases
• Authors of publication: Karczmarzyk, Zbigniew; Lipińska, Teodozja M.; Wysocki, Waldemar; Denisiuk, Monika; Piechocka, Katarzyna
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o346 - o349
• a: 6.835 ± 0.0013 Å
• b: 17.7364 ± 0.0016 Å
• c: 18.6632 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2262.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No