Information card for entry 7157488

Structure parameters

• Formula: C16 H10 Cl F12 N O3
• Calculated formula: C16 H10 Cl F12 N O3
• SMILES: Clc1cc2N(C(=O)C)[C@H](OC(C(F)(F)F)C(F)(F)F)[C@@H](OC(C(F)(F)F)C(F)(F)F)c2cc1.Clc1cc2N(C(=O)C)[C@@H](OC(C(F)(F)F)C(F)(F)F)[C@H](OC(C(F)(F)F)C(F)(F)F)c2cc1
• Title of publication: Electrochemically enabled functionalization of indoles or anilines for the synthesis of hexafluoroisopropoxy indole and aniline derivatives.
• Authors of publication: Mo, Zu-Yu; Wang, Xin-Yu; Zhang, Yu-Zhen; Yang, Li; Tang, Hai-Tao; Pan, Ying-Ming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 3832 - 3837
• a: 7.7099 ± 0.0006 Å
• b: 16.5285 ± 0.0015 Å
• c: 15.8165 ± 0.0016 Å
• α: 90°
• β: 94.189 ± 0.007°
• γ: 90°
• Cell volume: 2010.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0717
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No