Information card for entry 7153977

Structure parameters

• Common name: 2,3-Dichloro-5-(Bpin)-pyridine
• Formula: C11 H14 B Cl2 N O2
• Calculated formula: C11 H14 B Cl2 N O2
• SMILES: Clc1c(Cl)cc(B2OC(C(O2)(C)C)(C)C)cn1
• Title of publication: Iridium-catalyzed C-H borylation of pyridines.
• Authors of publication: Sadler, Scott A.; Tajuddin, Hazmi; Mkhalid, Ibraheem A. I.; Batsanov, Andrei S.; Albesa-Jove, David; Cheung, Man Sing; Maxwell, Aoife C.; Shukla, Lena; Roberts, Bryan; Blakemore, David C.; Lin, Zhenyang; Marder, Todd B.; Steel, Patrick G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 37
• Pages of publication: 7318 - 7327
• a: 6.5381 ± 0.0004 Å
• b: 21.3579 ± 0.0012 Å
• c: 9.4192 ± 0.0005 Å
• α: 90°
• β: 93.137 ± 0.002°
• γ: 90°
• Cell volume: 1313.33 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No