Information card for entry 7224643

Structure parameters

• Chemical name: 1-(4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)-1H-tetrazole
• Formula: C14 H18 B Cl N4 O2
• Calculated formula: C14 H18 B Cl N4 O2
• SMILES: C1(C)(C)C(C)(C)OB(c2c(ccc(c2)Cn2cnnn2)Cl)O1
• 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: 15.8491 ± 0.0011 Å
• b: 10.2222 ± 0.0008 Å
• c: 10.1374 ± 0.0008 Å
• α: 90°
• β: 101.018 ± 0.003°
• γ: 90°
• Cell volume: 1612.1 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0896
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.2057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No