Information card for entry 7158504

Structure parameters

• Formula: C22 H23 F3 N2 O
• Calculated formula: C22 H23 F3 N2 O
• SMILES: FC(F)(F)[C@H]1C(=C\c2ccccc2)\[C@H](N(NC(=O)c2ccccc2)C1)C(C)C.FC(F)(F)[C@@H]1C(=C\c2ccccc2)\[C@@H](N(NC(=O)c2ccccc2)C1)C(C)C
• Title of publication: Dienylation of <i>N</i>-benzoylhydrazones with CF₃-substituted homoallenylboronates in water.
• Authors of publication: Ma, Wei-Wei; Yang, Chao; Xie, Qiang; Xu, Yun-He
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 7
• Pages of publication: 1386 - 1390
• a: 32.7473 ± 0.0004 Å
• b: 32.7473 ± 0.0004 Å
• c: 9.7272 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9033.78 ± 0.18 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.04 K
• Number of distinct elements: 5
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No