Information card for entry 7224645

Structure parameters

• Chemical name: 2-(4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Formula: C13 H16 B N O2
• Calculated formula: C13 H16 B N O2
• SMILES: C#[N]c1ccc(B2OC(C(C)(C)O2)(C)C)cc1
• Title of publication: Synthesis and Stability Study of Isocyano Aryl Boronate Esters and their Synthetic Applications
• Authors of publication: Fang, Hao-Ping; Fu, Chia-Chieh; Tai, Chin-Kuen; Chang, Ken-Hao; Yang, Ru-Han; Wu, Meng-Ju; Chen, Hsien-Chi; Li, Chia-Jung; Huang, Shi-Qing; Lien, Wan-Hsiang; Chen, Chih-Hsin; Hsieh, Chung-Hung; Wang, Bo-Cheng; Cheung, Siu-Fung; Pan, PoShen
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.0964 ± 0.0005 Å
• b: 13.2916 ± 0.0006 Å
• c: 10.4278 ± 0.0007 Å
• α: 90°
• β: 119.655 ± 0.002°
• γ: 90°
• Cell volume: 1336.54 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No