Information card for entry 1503116

Structure parameters

• Common name: 10026a
• Formula: C23 H25 N O4 S
• Calculated formula: C23 H25 N O4 S
• SMILES: S(=O)(=O)(N(C1=C([C@@H]2[C@H]1C(=O)CCC2)C)Cc1ccccc1)c1ccc(OC)cc1
• Title of publication: Copper-catalyzed Ficini [2 + 2] cycloaddition of ynamides.
• Authors of publication: Li, Hongyan; Hsung, Richard P.; DeKorver, Kyle A.; Wei, Yonggang
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 17
• Pages of publication: 3780 - 3783
• a: 8.274 ± 0.0009 Å
• b: 10.2749 ± 0.0011 Å
• c: 23.741 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2018.3 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No