Information card for entry 1553576

Structure parameters

• Formula: C21 H21 Cl F N O2
• Calculated formula: C21 H21 Cl F N O2
• SMILES: ClC(=C(C(=O)NCc1ccc(F)cc1)\CC1OCCC1)\c1ccccc1
• Title of publication: Palladium-catalyzed cascade reaction of haloalkynes with unactivated alkenes for assembly of functionalized oxetanes
• Authors of publication: Li, Jianxiao; Hu, Weigao; Li, Chunsheng; Yang, Shaorong; Wu, Wanqing; Jiang, Huanfeng
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 373
• a: 9.4639 ± 0.0002 Å
• b: 21.8249 ± 0.0005 Å
• c: 9.3192 ± 0.0002 Å
• α: 90°
• β: 104.752 ± 0.003°
• γ: 90°
• Cell volume: 1861.42 ± 0.07 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0476
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No