Information card for entry 7156041

Structure parameters

• Formula: C24 H20 O4
• Calculated formula: C24 H20 O4
• SMILES: O=C(OC)c1cc(c2ccc(ccc12)C(C)C)c1oc(=O)c2ccccc2c1
• 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: 6.7449 ± 0.0004 Å
• b: 11.3462 ± 0.0007 Å
• c: 12.9292 ± 0.0007 Å
• α: 67.033 ± 0.005°
• β: 83.287 ± 0.005°
• γ: 88.921 ± 0.005°
• Cell volume: 904.39 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No