Information card for entry 7158855

Structure parameters

• Formula: C13 H16 Cl N O3 S
• Calculated formula: C13 H16 Cl N O3 S
• SMILES: Clc1ccc(S(=O)(=O)N2C(CCC2)CC(=O)C)cc1
• 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: 7.4433 ± 0.0004 Å
• b: 23.3631 ± 0.0013 Å
• c: 8.2238 ± 0.0004 Å
• α: 90°
• β: 103.848 ± 0.002°
• γ: 90°
• Cell volume: 1388.54 ± 0.13 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.0475
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No