Information card for entry 7156045

Structure parameters

• Formula: C24 H22 O3
• Calculated formula: C24 H22 O3
• Title of publication: Synthesis of azulene-substituted benzofurans and isocoumarins via intramolecular cyclization of 1-ethynylazulenes, and their structural and optical properties.
• Authors of publication: Shoji, Taku; Tanaka, Miwa; Takagaki, Sho; Miura, Kota; Ohta, Akira; Sekiguchi, Ryuta; Ito, Shunji; Mori, Shigeki; Okujima, Tetsuo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 480 - 489
• a: 27.2601 ± 0.0008 Å
• b: 10.403 ± 0.0003 Å
• c: 26.2305 ± 0.0007 Å
• α: 90°
• β: 90.833 ± 0.002°
• γ: 90°
• Cell volume: 7437.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.146
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2033
• Weighted residual factors for all reflections included in the refinement: 0.2379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No