Information card for entry 7159359

Structure parameters

• Formula: C21 H23 F3 N2 O
• Calculated formula: C21 H23 F3 N2 O
• SMILES: O=C(NCc1ccccc1)[C@H]1[C@H](Nc2ccc(cc2)C(F)(F)F)CCCC1.O=C(NCc1ccccc1)[C@@H]1[C@@H](Nc2ccc(cc2)C(F)(F)F)CCCC1
• Title of publication: Visible-light organophotoredox-mediated intermolecular formal [4 + 2] cycloadditions of arylcyclobutylamines with olefins.
• Authors of publication: Luo, Zhengshan; Xing, Zequn; Gao, Rui; Han, Yufang; Ren, Jun; Wang, Zhongwen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 22
• Pages of publication: 4637 - 4642
• a: 11.3145 ± 0.0015 Å
• b: 4.9401 ± 0.0006 Å
• c: 33.363 ± 0.004 Å
• α: 90°
• β: 92.022 ± 0.004°
• γ: 90°
• Cell volume: 1863.7 ± 0.4 ų
• Cell temperature: 192.9 K
• Ambient diffraction temperature: 192.9 K
• Number of distinct elements: 5
• 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: 0.1407
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No