Information card for entry 7129635

Structure parameters

• Common name: FT_156a
• Formula: C16 H17 N O2 S
• Calculated formula: C16 H17 N O2 S
• SMILES: S(=O)(=O)(N1CC(c2ccccc2)C1)c1ccc(cc1)C
• Title of publication: Strain-Release Arylations for the Bis-Functionalization of Azetidines
• Authors of publication: Trauner, Florian; Reiners, Felix; Apaloo-Messan, Kodjo-Edmond; Nißl, Benedikt; Shahbaz, Muhammad; Jiang, Dongfang; Aicher, Julian; Didier, Dorian
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 15.2425 ± 0.0006 Å
• b: 8.2235 ± 0.0003 Å
• c: 11.6263 ± 0.0005 Å
• α: 90°
• β: 100.966 ± 0.001°
• γ: 90°
• Cell volume: 1430.71 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No