Information card for entry 4035360

Structure parameters

• Formula: C21 H15 N O4
• Calculated formula: C21 H15 N O4
• SMILES: c1(c2ccccc2c(c(c1C(=O)OC)C(=O)OC)c1ccccc1)C#N
• 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: 13.228 ± 0.002 Å
• b: 8.9299 ± 0.0014 Å
• c: 14.873 ± 0.002 Å
• α: 90°
• β: 97.342 ± 0.002°
• γ: 90°
• Cell volume: 1742.5 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No