Information card for entry 7157275

Structure parameters

• Formula: C19 H17 N O2 S
• Calculated formula: C19 H17 N O2 S
• Title of publication: Access to 1,3-oxazine-2,4-diones/1,3-thiazine-2,4-diones via organocatalytic CO₂/COS incorporation into allenamides.
• Authors of publication: Zhou, Hui; Wang, Rui; Zhang, Hui; Chen, Wei; Lu, Xiao-Bing
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 905 - 911
• a: 5.5128 ± 0.0006 Å
• b: 14.1945 ± 0.0018 Å
• c: 20.649 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1615.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1723
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No