Information card for entry 7152736

Structure parameters

• Formula: C21 H23 N O5 S
• Calculated formula: C21 H23 N O5 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N(C(=C=C(C)C)OC(=O)OC)Cc1ccccc1
• Title of publication: Synthesis of allenamides by Pd-catalyzed coupling of 3-alkoxycarbonyloxy ynamides or 1-alkoxycarbonyloxy allenamides with arylboronic acids.
• Authors of publication: Cao, Jian; Kong, Yulong; Deng, Yuan; Lai, Guoqiao; Cui, Yuming; Hu, Ziqiang; Wang, Guanhai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 48
• Pages of publication: 9556 - 9561
• a: 10.8478 ± 0.0012 Å
• b: 11.5786 ± 0.0013 Å
• c: 17.841 ± 0.002 Å
• α: 80.352 ± 0.002°
• β: 80.707 ± 0.002°
• γ: 76.854 ± 0.002°
• Cell volume: 2133.4 ± 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: 0.1179
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No