Information card for entry 7120508

Structure parameters

• Formula: C21 H13 N O5
• Calculated formula: C21 H13 N O5
• SMILES: O=C1C=CC2(OC(=O)C(=C2c2ccccc2)c2ccc(N(=O)=O)cc2)C=C1
• Title of publication: Intramolecular ipso-arylative cyclization of aryl-alkynoates and N-arylpropiolamides with aryldiazonium salts through merged gold/visible light photoredox catalysis
• Authors of publication: Bansode, Avinash H.; Shaikh, Samir R.; Gonnade, Rajesh G.; Patil, Nitin T.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 8.4218 ± 0.0003 Å
• b: 19.7062 ± 0.0006 Å
• c: 10.0798 ± 0.0003 Å
• α: 90°
• β: 93.053 ± 0.001°
• γ: 90°
• Cell volume: 1670.49 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0357
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No