Information card for entry 7119322

Structure parameters

• Common name: BS-3-93B
• Chemical name: BS-3-93B
• Formula: C15 H14 Cl N O2 S
• Calculated formula: C15 H14 Cl N O2 S
• SMILES: Clc1ccc(C2NS(=O)(=O)c3c(CC2)cccc3)cc1
• Title of publication: Synthesis of chiral sultams via palladium-catalyzed intramolecular asymmetric reductive amination.
• Authors of publication: Song, Bo; Yu, Chang-Bin; Ji, Yue; Chen, Mu-Wang; Zhou, Yong-Gui
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1704 - 1707
• a: 15.601 ± 0.002 Å
• b: 13.4615 ± 0.0018 Å
• c: 7.0024 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1470.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No