Information card for entry 1550632

Structure parameters

• Formula: C15 H18 N2 O S
• Calculated formula: C15 H18 N2 O S
• SMILES: [S-]C(=O)C1C2N(CC1)CCC[N+]=2Cc1ccccc1
• 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: 5.9659 ± 0.0003 Å
• b: 16.3145 ± 0.0007 Å
• c: 14.5127 ± 0.0006 Å
• α: 90°
• β: 99.253 ± 0.003°
• γ: 90°
• Cell volume: 1394.15 ± 0.11 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: 0.0792
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No