Information card for entry 4022054

Structure parameters

• Chemical name: 2-Methyl-6-(pyridine-2-yl)hexa-3,5-diyn-2-ol
• Formula: C12 H11 N O
• Calculated formula: C12 H11 N O
• SMILES: OC(C#CC#Cc1ncccc1)(C)C
• Title of publication: Are Terminal Aryl Butadiynes Stable? Synthesis and X-ray Crystal Structures of a Series of Aryl- and Heteroaryl-butadiynes (Ar-C\τbC-C\τbC-H)
• Authors of publication: Kara West; Changsheng Wang; Andrei S. Batsanov; Martin R. Bryce
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8541 - 8544
• a: 13.4126 ± 0.0016 Å
• b: 12.6904 ± 0.0014 Å
• c: 13.4632 ± 0.0015 Å
• α: 90°
• β: 113.86 ± 0.01°
• γ: 90°
• Cell volume: 2095.7 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No