Information card for entry 1517503

Structure parameters

• Formula: C31 H34 N2 O5 S
• Calculated formula: C31 H34 N2 O5 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N(Cc1ccccc1)C1=C([C@@H]([C@@H]1C(=O)N(CC)CC)C(=O)OC)c1ccccc1.S(=O)(=O)(c1ccc(cc1)C)N(Cc1ccccc1)C1=C([C@H]([C@H]1C(=O)N(CC)CC)C(=O)OC)c1ccccc1
• 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: 11.193 ± 0.0018 Å
• b: 12.098 ± 0.002 Å
• c: 12.443 ± 0.002 Å
• α: 114.492 ± 0.003°
• β: 94.169 ± 0.003°
• γ: 98.744 ± 0.003°
• Cell volume: 1498.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1428
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.2387
• Weighted residual factors for all reflections included in the refinement: 0.3342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No