Information card for entry 4029278

Structure parameters

• Formula: C15 H14 N4 O
• Calculated formula: C15 H14 N4 O
• SMILES: n1(nccc1)/C(=C/c1ccc(OC)cc1)n1ccnc1
• Title of publication: Synthesis of N-(α-Fluorovinyl)azoles by the Reaction of Difluoroalkenes with Azoles.
• Authors of publication: Xiong, Yang; Zhang, Xuxue; Huang, Tao; Cao, Song
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 14
• Pages of publication: 6395 - 6402
• a: 7.3446 ± 0.0011 Å
• b: 10.3043 ± 0.0016 Å
• c: 9.2757 ± 0.0014 Å
• α: 90°
• β: 101.418 ± 0.003°
• γ: 90°
• Cell volume: 688.1 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.2354
• Weighted residual factors for all reflections included in the refinement: 0.3327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No