Information card for entry 1503472

Structure parameters

• Formula: C22 H24 F N O3 S
• Calculated formula: C22 H24 F N O3 S
• SMILES: S(=O)(=O)(N(Cc1ccc(F)cc1)/C=C\1C[C@@H]2CCCO[C@H]12)c1ccc(cc1)C.S(=O)(=O)(N(Cc1ccc(F)cc1)/C=C\1C[C@H]2CCCO[C@@H]12)c1ccc(cc1)C
• Title of publication: Formal intermolecular [2 + 2] cycloaddition reaction of alleneamides with alkenes via gold catalysis.
• Authors of publication: Li, Xiao-Xiao; Zhu, Li-Li; Zhou, Wen; Chen, Zili
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 436 - 439
• a: 6.2359 ± 0.0012 Å
• b: 20.924 ± 0.004 Å
• c: 15.489 ± 0.003 Å
• α: 90°
• β: 91.34 ± 0.03°
• γ: 90°
• Cell volume: 2020.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No