Information card for entry 4037242

Structure parameters

• Formula: C21 H20 F N O3
• Calculated formula: C21 H20 F N O3
• SMILES: o1c(nc2c1ccc(c2)C)c1c(c(F)ccc1)/C=C/C(=O)OCCCC
• Title of publication: Synthesis of o-Alkenylated 2-Arylbenzoxazoles via Rh-Catalyzed Oxidative Olefination of 2-Arylbenzoxazoles: Scope Investigation, Structural Features, and Mechanism Studies.
• Authors of publication: Zhou, Quan; Zhang, Jing-Fan; Cao, Hui; Zhong, Rui; Hou, Xiu-Feng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 24
• Pages of publication: 12169 - 12180
• a: 7.832 ± 0.004 Å
• b: 10.744 ± 0.005 Å
• c: 12.557 ± 0.006 Å
• α: 112.171 ± 0.006°
• β: 97.626 ± 0.007°
• γ: 105.108 ± 0.006°
• Cell volume: 912.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1064
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No