Information card for entry 7159416

Structure parameters

• Formula: C23 H17 N O6
• Calculated formula: C23 H17 N O6
• SMILES: O1[C@@]2(Oc3c([C@@H]2c2c1c(cc1ccccc21)C(=O)OC)cccc3)N1C(=O)OCC1.O1[C@]2(Oc3c([C@H]2c2c1c(cc1ccccc21)C(=O)OC)cccc3)N1C(=O)OCC1
• Title of publication: Gold-catalyzed tandem reaction of <i>o</i>-alkynylphenols with diazo compounds: access to 2,3-disubstituted benzofurans.
• Authors of publication: Huang, Tingzhong; Shao, Ying; Tang, Shengbiao; Sun, Jiangtao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 28
• Pages of publication: 5752 - 5756
• a: 9.4331 ± 0.0002 Å
• b: 11.3391 ± 0.0002 Å
• c: 17.036 ± 0.0003 Å
• α: 90°
• β: 96.516 ± 0.001°
• γ: 90°
• Cell volume: 1810.45 ± 0.06 ų
• Cell temperature: 214 K
• Ambient diffraction temperature: 214 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: 0.0543
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No