Information card for entry 7157673

Structure parameters

• Formula: C20 H16 N2 O S
• Calculated formula: C20 H16 N2 O S
• Title of publication: Highly diastereoselective synthesis of 3-methylenetetrahydropyrans by palladium-catalyzed oxa-[4 + 2] cycloaddition of 2-alkenylbenzothiazoles.
• Authors of publication: Song, Xiaoxiao; Xu, Lei; Ni, Qijian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 34
• Pages of publication: 6617 - 6621
• a: 11.05 ± 0.0004 Å
• b: 14.7669 ± 0.0006 Å
• c: 11.3282 ± 0.0004 Å
• α: 90°
• β: 109.477 ± 0.002°
• γ: 90°
• Cell volume: 1742.69 ± 0.12 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: 0.0526
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No