Information card for entry 7159821

Structure parameters

• Formula: C14 H13 N O2 S
• Calculated formula: C14 H13 N O2 S
• SMILES: S(=O)(=NC(=O)c1ccccc1)(c1ccccc1)C
• Title of publication: PIDA/I₂-mediated photo-induced aerobic <i>N</i>-acylation of sulfoximines with methylarenes.
• Authors of publication: Chakraborty, Nikita; Rajbongshi, Kamal K.; Gondaliya, Amisha; Patel, Bhisma K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 12
• Pages of publication: 2375 - 2379
• a: 5.8219 ± 0.0004 Å
• b: 8.6182 ± 0.0005 Å
• c: 13.5458 ± 0.0008 Å
• α: 81.096 ± 0.002°
• β: 88.255 ± 0.002°
• γ: 73.391 ± 0.002°
• Cell volume: 643.38 ± 0.07 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No