Information card for entry 7125683

Structure parameters

• Formula: C13 H9 N S
• Calculated formula: C13 H9 N S
• Title of publication: Direct synthesis of 2-arylazulenes by [8+2] cycloaddition of 2H-cyclohepta[b]furan-2-ones with silyl enol ethers.
• Authors of publication: Shoji, Taku; Sugiyama, Shuhei; Kobayashi, Yoshiaki; Yamazaki, Akari; Ariga, Yukino; Katoh, Ryuzi; Wakui, Hiroki; Yasunami, Masafumi; Ito, Shunji
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 1485 - 1488
• a: 10.6375 ± 0.0005 Å
• b: 16.3123 ± 0.0007 Å
• c: 12.1927 ± 0.0006 Å
• α: 90°
• β: 102.832 ± 0.005°
• γ: 90°
• Cell volume: 2062.86 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1155
• 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