Information card for entry 4033951

Structure parameters

• Formula: C28 H22 Cl N O5
• Calculated formula: C28 H22 Cl N O5
• SMILES: Clc1ccc(N2C3c4c(C=C2c2ccc(cc2)C)cccc4OC(=C3C(=O)OC)C(=O)OC)cc1
• Title of publication: Unusual Reactivity of Isoquinolinones Generated by Silver-Catalyzed Cycloisomerizations of Imines Derived from ortho-Alkynylsalicylaldehydes.
• Authors of publication: Fernández, Patricia; Valdés, Carlos; Fañanás, Francisco J; Rodríguez, Félix
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 6
• Pages of publication: 3184 - 3191
• a: 28.1237 ± 0.0012 Å
• b: 10.7016 ± 0.0006 Å
• c: 16.0023 ± 0.0007 Å
• α: 90°
• β: 94.248 ± 0.004°
• γ: 90°
• Cell volume: 4803 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No