Information card for entry 7158852

Structure parameters

• Formula: C14 H19 N O3 S
• Calculated formula: C14 H19 N O3 S
• SMILES: S(=O)(=O)(N1C(CCC1)CC(=O)C)c1ccc(cc1)C
• Title of publication: Enamine-mediated Mannich reaction of cyclic N,O-acetals and amido acetals: the multigram synthesis of pyrrolidine alkaloid precursors
• Authors of publication: Turmanov, Rakhymzhan A.; Smolobochkin, Andrey V.; Gazizov, Almir S.; Rizbayeva, Tanzilya S.; Zapylkin, Danil D.; Voronina, Julia K.; Voloshina, Alexandra D.; Syakaev, Victor V.; Kurenkov, Alexey V.; Burilov, Alexander R.; Pudovik, Michail A.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 7.4021 ± 0.0002 Å
• b: 23.2039 ± 0.0006 Å
• c: 8.3106 ± 0.0002 Å
• α: 90°
• β: 103.9 ± 0.001°
• γ: 90°
• Cell volume: 1385.61 ± 0.06 ų
• Cell temperature: 150.15 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No