Information card for entry 1517502

Structure parameters

• Formula: C26 H28 N2 O5 S
• Calculated formula: C26 H28 N2 O5 S
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C(=C\C(=O)N(CC)CC)\C1=CC(=O)OC=C1)c1ccc(cc1)C
• Title of publication: Regiospecific Ficini [2 + 2] Cycloaddition of Ynamides with Cyclic Isoimidium Salts under Catalyst-Free Conditions.
• Authors of publication: Yuan, Yini; Bai, Lu; Nan, Jiang; Liu, Jingjing; Luan, Xinjun
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 16
• Pages of publication: 4316 - 4319
• a: 15.633 ± 0.004 Å
• b: 11.937 ± 0.003 Å
• c: 15.622 ± 0.005 Å
• α: 90°
• β: 117.347 ± 0.004°
• γ: 90°
• Cell volume: 2589.4 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1143
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1904
• Weighted residual factors for all reflections included in the refinement: 0.2416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No