Information card for entry 4035358

Structure parameters

• Formula: C25 H17 N O2
• Calculated formula: C25 H17 N O2
• SMILES: c1(c(c(c(c2ccccc12)C#N)c1ccccc1)C(=O)OC)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: 11.228 ± 0.002 Å
• b: 11.856 ± 0.003 Å
• c: 16.719 ± 0.004 Å
• α: 78.871 ± 0.003°
• β: 76.348 ± 0.003°
• γ: 62.757 ± 0.003°
• Cell volume: 1913.5 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1051
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.2207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No