Information card for entry 1560097

Structure parameters

• Formula: C21 H30 B F2 N O5
• Calculated formula: C21 H30 B F2 N O5
• SMILES: B1(CCC(c2cc3c(cc2)OC(F)(F)O3)NC(=O)C(C)(C)C)OC(C(O1)(C)C)(C)C
• Title of publication: Rhodium-catalysed selective C‒C bond activation and borylation of cyclopropanes
• Authors of publication: Wang, Yandong; Bai, Jingyi; Yang, Youqing; Zhao, Wenxuan; Liang, Yong; Wang, Di; Zhao, Yue; Shi, Zhuangzhi
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3599 - 3607
• a: 14.1856 ± 0.0008 Å
• b: 17.0247 ± 0.0008 Å
• c: 9.5406 ± 0.0005 Å
• α: 90°
• β: 94.364 ± 0.003°
• γ: 90°
• Cell volume: 2297.4 ± 0.2 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.1197
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1819
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No