Information card for entry 1550634

Structure parameters

• Formula: C9 H14 N2 O S
• Calculated formula: C9 H14 N2 O S
• SMILES: [S-]C(=O)C1C2N(CCC[N+]=2C)CC1
• Title of publication: Organocatalytic Cycloaddition of Carbonyl Sulfide with Propargylic Alcohols to 1,3-Oxathiolan-2-ones
• Authors of publication: Zhou, Hui; Zhang, Rui; zhang, hui; Mu, Sen; Lu, Xiaobing
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2019
• a: 7.5382 ± 0.0002 Å
• b: 12.2061 ± 0.0003 Å
• c: 10.8739 ± 0.0003 Å
• α: 90°
• β: 95.949 ± 0.002°
• γ: 90°
• Cell volume: 995.14 ± 0.05 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0736
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No