Information card for entry 7119535

Structure parameters

• Formula: C17 H17 N O3 S
• Calculated formula: C17 H17 N O3 S
• SMILES: N1=C(c2ccccc2)CC(O1)CS(=O)(=O)c1ccc(cc1)C
• Title of publication: Copper-mediated oxysulfonylation of alkenyl oximes with sodium sulfinates: a facile synthesis of isoxazolines featuring a sulfone substituent.
• Authors of publication: Wang, Li-Jing; Chen, Manman; Qi, Lin; Xu, Zhidong; Li, Wei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 2056 - 2059
• a: 18.0767 ± 0.001 Å
• b: 10.7938 ± 0.0006 Å
• c: 8.1475 ± 0.0005 Å
• α: 90°
• β: 91.976 ± 0.001°
• γ: 90°
• Cell volume: 1588.76 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0684
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No