Information card for entry 4038402

Structure parameters

• Formula: C17 H18 N4 O4 S
• Calculated formula: C17 H18 N4 O4 S
• Title of publication: Aminooxygenation of Ynamides with N-Hydroxybenzotriazoles: Synthesis of α-Benzotriazolyl Carbonyl Compounds.
• Authors of publication: Im, Jangbin; Shin, Sang Ik; Shin, Seunghoon
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 6.3496 ± 0.0001 Å
• b: 9.8492 ± 0.0002 Å
• c: 29.5775 ± 0.0007 Å
• α: 90°
• β: 92.445 ± 0.001°
• γ: 90°
• Cell volume: 1848.05 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0873
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No