Information card for entry 4519168

Structure parameters

• Formula: C15 H15 F3 O
• Calculated formula: C15 H15 F3 O
• SMILES: FC(F)(F)[C@@H]1[C@@H](Oc2c1cc(cc2)C)CCCC#C
• Title of publication: Catalytic Asymmetric C(sp3)–H Carbene Insertion Approach to Access Enantioenriched 3-Fluoroalkyl 2,3-Dihydrobenzofurans
• Authors of publication: Zhang, Xinyu; Sivaguru, Paramasivam; Zanoni, Giuseppe; Han, Xinyue; Tong, Minghui; Bi, Xihe
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 14293 - 14301
• a: 10.697 ± 0.004 Å
• b: 5.5963 ± 0.0019 Å
• c: 12.344 ± 0.004 Å
• α: 90°
• β: 113.17 ± 0.04°
• γ: 90°
• Cell volume: 679.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No