Information card for entry 1557131

Structure parameters

• Formula: C6 H5 D N2
• Calculated formula: C6 H5 D N2
• SMILES: N1C=C(C(C=C1)[2H])C#N
• Title of publication: An umpolung approach to the hydroboration of pyridines: a novel and efficient synthesis of N-H 1,4-dihydropyridines
• Authors of publication: Yang, Huan; Zhang, Li; Zhou, Fei-Yu; Jiao, Lei
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 742 - 747
• a: 6.0431 ± 0.0002 Å
• b: 13.3857 ± 0.0004 Å
• c: 14.3592 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1161.53 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No