Information card for entry 1553103

Structure parameters

• Formula: C16 H22 N O3 S
• Calculated formula: C16 H17 N O3 S
• SMILES: S(=O)(=O)(N1C[C@]23O[C@@H](C=C3)C(=C)[C@@H]2C1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@]23O[C@H](C=C3)C(=C)[C@H]2C1)c1ccc(cc1)C
• Title of publication: One pot cascade synthesis of fused heterocycles from furan-tethered terminal alkynes and aldehydes in the presence of amines and CuBr
• Authors of publication: Zhang, Yan-Yan; Hao, Jian; Shi, Min
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 394
• a: 6.2097 ± 0.0013 Å
• b: 11.272 ± 0.002 Å
• c: 11.547 ± 0.003 Å
• α: 104.782 ± 0.004°
• β: 101.238 ± 0.004°
• γ: 100.235 ± 0.004°
• Cell volume: 744.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1786
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No