Information card for entry 7159349

Structure parameters

• Formula: C22 H18 N2 O2 S
• Calculated formula: C22 H18 N2 O2 S
• SMILES: S(=O)(=O)(N1C(N(c2ccccc2)c2c1cccc2)C#C)c1ccc(cc1)C
• Title of publication: Copper-catalyzed reaction of benzoxazinanones with sulfilimines: access to 2-ethynyl-benzoimidazoles <i>via</i> an abnormal skeletal rearrangement.
• Authors of publication: Zhang, Tao; Ni, Yifeng; Sun, Jiangtao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 22
• Pages of publication: 4583 - 4586
• a: 9.1365 ± 0.0002 Å
• b: 21.846 ± 0.0004 Å
• c: 10.2421 ± 0.0002 Å
• α: 90°
• β: 116.044 ± 0.001°
• γ: 90°
• Cell volume: 1836.7 ± 0.07 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 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: 0.0389
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No