Information card for entry 1553105

Structure parameters

• Formula: C17 H19 N O3 S
• Calculated formula: C17 H19 N O3 S
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@]3(O[C@@H](C=C3)C2=C)CC1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]2[C@]3(O[C@H](C=C3)C2=C)CC1)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: 14.5933 ± 0.0018 Å
• b: 9.6858 ± 0.0012 Å
• c: 11.3977 ± 0.0014 Å
• α: 90°
• β: 92.745 ± 0.003°
• γ: 90°
• Cell volume: 1609.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No