Information card for entry 4035359

Structure parameters

• Formula: C26 H22 O3
• Calculated formula: C26 H22 O3
• SMILES: c1(cc2c(c(c1C(=O)OCC)c1ccc(cc1)OC)cccc2)c1ccccc1
• Title of publication: Sequential σ-Bond Insertion/Benzannulation Involving Arynes: Selective Synthesis of Polysubstituted Naphthalenes.
• Authors of publication: Shu, Wen-Ming; Liu, Shan; He, Jian-Xin; Wang, Shuai; Wu, An-Xin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 9156 - 9165
• a: 7.5024 ± 0.001 Å
• b: 11.7183 ± 0.0016 Å
• c: 11.9498 ± 0.0016 Å
• α: 103.773 ± 0.002°
• β: 92.178 ± 0.002°
• γ: 94.681 ± 0.002°
• Cell volume: 1015.2 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0777
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No