Information card for entry 4036609

Structure parameters

• Formula: C21 H15 Br O2
• Calculated formula: C21 H15 Br O2
• SMILES: Brc1ccc2c(c1)C(C1=C(CCCC1=O)O2)C#Cc1ccccc1
• Title of publication: FeCl3-Mediated One-Pot Domino Reactions for the Synthesis of 9-Aryl/9-Arylethynyl-2,3,4,9-tetrahydro-1H-xanthen-1-ones from Propargylic Amines/Diaryl Amines and 1,3-Cyclohexanediones.
• Authors of publication: He, Xinwei; Tao, Jiajia; Hu, Xiaoqian; Wang, Hui; Shang, Yongjia
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 5
• Pages of publication: 2062 - 2069
• a: 16.7257 ± 0.0017 Å
• b: 8.6177 ± 0.0009 Å
• c: 12.0468 ± 0.0012 Å
• α: 90°
• β: 104.961 ± 0.001°
• γ: 90°
• Cell volume: 1677.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No