Information card for entry 4124608

Structure parameters

• Formula: C20 H17 N O5
• Calculated formula: C20 H17 N O5
• SMILES: O=N(=O)c1cc2cc(c(cc2cc1)COc1ccccc1)C(=O)OCC
• Title of publication: Phosphine-Mediated Iterative Arene Homologation Using Allenes.
• Authors of publication: Zhang, Kui; Cai, Lingchao; Jiang, Xing; Garcia-Garibay, Miguel A; Kwon, Ohyun
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 35
• Pages of publication: 11258 - 11261
• a: 12.0823 ± 0.0004 Å
• b: 5.4689 ± 0.0002 Å
• c: 24.7977 ± 0.0009 Å
• α: 90°
• β: 100.248 ± 0.002°
• γ: 90°
• Cell volume: 1612.41 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No