Information card for entry 8105137

Structure parameters

• Formula: C13 H19 B Br N O3
• Calculated formula: C13 H19 B Br N O3
• SMILES: B1(c2cc(Br)c(C)nc2OC)OC(C(C)(C)O1)(C)C
• Title of publication: The crystal structure of 3-bromo-6-methoxy-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine, C13H19BBrNO3
• Authors of publication: Zhang, Ji-Run; Deng, Hao; Liu, Tong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 2
• Pages of publication: 451 - 452
• a: 6.5459 ± 0.0003 Å
• b: 11.2565 ± 0.0005 Å
• c: 11.8529 ± 0.0005 Å
• α: 106.938 ± 0.002°
• β: 105.657 ± 0.002°
• γ: 106.628 ± 0.002°
• Cell volume: 738.71 ± 0.06 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No