Information card for entry 7159350

Structure parameters

• Formula: C21 H15 N3 O4 S
• Calculated formula: C21 H15 N3 O4 S
• 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: 9.1583 ± 0.0002 Å
• b: 21.877 ± 0.0003 Å
• c: 10.2542 ± 0.0002 Å
• α: 90°
• β: 114.233 ± 0.002°
• γ: 90°
• Cell volume: 1873.46 ± 0.07 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No