Information card for entry 7156044

Structure parameters

• Formula: C25 H21 I O4
• Calculated formula: C25 H21 I O4
• SMILES: IC1=C(OC(=O)c2ccccc12)c1c(c(c2c1cccc(c2)C(C)C)C(=O)OC)C
• 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: 6.7649 ± 0.0002 Å
• b: 12.8471 ± 0.0004 Å
• c: 24.6221 ± 0.0007 Å
• α: 82.354 ± 0.002°
• β: 86.293 ± 0.002°
• γ: 88.097 ± 0.002°
• Cell volume: 2115.77 ± 0.11 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: 0.0804
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No