Information card for entry 7156040

Structure parameters

• Formula: C23 H20 O3
• Calculated formula: C23 H20 O3
• SMILES: O=C(OC)c1cc(c2cccc(cc12)C(C)C)c1oc2c(c1)cccc2
• 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: 14.4555 ± 0.0007 Å
• b: 5.39 ± 0.0003 Å
• c: 22.7358 ± 0.001 Å
• α: 90°
• β: 100.038 ± 0.004°
• γ: 90°
• Cell volume: 1744.35 ± 0.15 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: 0.08
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No