Information card for entry 7127724

Structure parameters

• Formula: C16 H21 N O5 S
• Calculated formula: C16 H17 N O5 S
• SMILES: S(=O)(=O)(CCC(=O)c1ccccc1)CCc1ncccc1.O.O
• Title of publication: A metal-free reaction of sulfur dioxide, cyclopropanols and electron-deficient olefins.
• Authors of publication: Zhang, Chun; Huang, Jiapian; Ye, Shengqing; Tang, Jie; Wu, Jie
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 89
• Pages of publication: 13852 - 13855
• a: 19.9401 ± 0.0007 Å
• b: 5.3894 ± 0.0002 Å
• c: 32.9348 ± 0.0013 Å
• α: 90°
• β: 101.506 ± 0.002°
• γ: 90°
• Cell volume: 3468.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.2052
• Weighted residual factors for all reflections included in the refinement: 0.2091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No