Information card for entry 4025437

Structure parameters

• Formula: C50 H58 N2 O6
• Calculated formula: C50 H58 N2 O6
• SMILES: C12(C=CC(C=C2)(C#Cc2nc(C#CC3(C=CC(C=C3)(C#Cc3nc(C#C1)cc(OCCCCCCCC)c3)OC)OC)cc(OCCCCCCCC)c2)OC)OC
• Title of publication: Synthesis of Strained Pyridine-Containing Cyclyne via Reductive Aromatization
• Authors of publication: Koji Miki; Michiyasu Fujita; Yuki Inoue; Yoshinori Senda; Toshiyuki Kowada; Kouichi Ohe
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 3537 - 3540
• a: 13.56 ± 0.004 Å
• b: 11.064 ± 0.003 Å
• c: 15.483 ± 0.004 Å
• α: 90°
• β: 111.043 ± 0.003°
• γ: 90°
• Cell volume: 2168 ± 1 ų
• Cell temperature: 143.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections included in the refinement: 0.0457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No