Information card for entry 1553966

Structure parameters

• Chemical name: 3-n-Butyl-4-phenyl-3,4-dihydro-2H-benzo[e][1,2]thiazine 1,1-dioxide
• Formula: C18 H21 N O2 S
• Calculated formula: C18 H21 N O2 S
• SMILES: S1(=O)(=O)N[C@H]([C@@H](c2c1cccc2)c1ccccc1)CCCC
• Title of publication: Synthesis of chiral sultams with two adjacent stereocenters via palladium-catalyzed dynamic kinetic resolution
• Authors of publication: Song, Bo; Chen, Mu-Wang; Zhou, Yong-Gui
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 1113
• a: 9.4077 ± 0.0015 Å
• b: 9.9254 ± 0.0016 Å
• c: 17.562 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1639.9 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293.15 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: 0.0932
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No