Information card for entry 4036156

Structure parameters

• Formula: C25 H20 O3
• Calculated formula: C25 H20 O3
• SMILES: c1(ccccc1OC(=O)C)C(C#Cc1ccccc1)CC(=O)c1ccccc1
• Title of publication: FeCl3-Mediated Synthesis of β-Alkynyl Ketones via Domino Nucleophilic-Substitution/Intramolecular-Cyclization/Reverse Claisen Condensation of N-Cyclohexyl Propargylamines and 1,3-Diketones.
• Authors of publication: Shang, Yongjia; Hu, Xiaoqian; He, Xinwei; Tao, Jiajia; Han, Guang; Wu, Fuli; Wang, Jie
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 9
• Pages of publication: 4760 - 4765
• a: 9.959 ± 0.0014 Å
• b: 9.9943 ± 0.0014 Å
• c: 11.4282 ± 0.0016 Å
• α: 74.08 ± 0.002°
• β: 77.755 ± 0.002°
• γ: 64.182 ± 0.001°
• Cell volume: 979 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No