Information card for entry 4025438

Structure parameters

• Formula: C38 H54 N2 O6
• Calculated formula: C38 H34 N2 O6
• SMILES: c12cc(cc(C#CC3(OC)C=CC(C=C3)(C#Cc3cc(cc(C#CC4(OC)C=CC(OC)(C=C4)C#C2)n3)OCC)OC)n1)OCC
• 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: 9.59 ± 0.009 Å
• b: 10.948 ± 0.009 Å
• c: 15.807 ± 0.014 Å
• α: 90°
• β: 103.023 ± 0.013°
• γ: 90°
• Cell volume: 1617 ± 2 ų
• Cell temperature: 143.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No