Information card for entry 7152737

Structure parameters

• Formula: C24 H24 N O3.5 S
• Calculated formula: C24 H23 N O3.5 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N(C(=C=C)c1ccc(OC)cc1)Cc1ccccc1.O
• 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: 10.1299 ± 0.0006 Å
• b: 15.3763 ± 0.0009 Å
• c: 15.953 ± 0.0009 Å
• α: 61.791 ± 0.001°
• β: 76.535 ± 0.001°
• γ: 86.754 ± 0.001°
• Cell volume: 2125.4 ± 0.2 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: 0.062
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No