Information card for entry 7156042

Structure parameters

• Formula: C21 H13 I O4
• Calculated formula: C21 H13 I O4
• SMILES: Ic1c(oc(=O)c2ccccc12)c1cc(c2c1ccccc2)C(=O)OC
• 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: 7.76154 ± 0.00016 Å
• b: 14.0693 ± 0.0003 Å
• c: 16.6303 ± 0.0003 Å
• α: 103.626 ± 0.0017°
• β: 100.792 ± 0.0017°
• γ: 99.5738 ± 0.0017°
• Cell volume: 1691.05 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No