Information card for entry 7247883

Structure parameters

• Formula: C23 H26 I N O2
• Calculated formula: C23 H26 I N O2
• SMILES: Ic1c2ccccc2c(=O)n(c1c1ccc(C(C)(C)C)cc1)CCCCO
• Title of publication: An environmentally benign and atom-economical protocol for the regioselective synthesis of isoquinolones from o-alkynylaldehydes
• Authors of publication: Muskan,; Verma, Akhilesh K.
• Journal of publication: Green Chemistry
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 3
• Pages of publication: 1297 - 1301
• a: 8.95427 ± 0.00016 Å
• b: 13.54255 ± 0.00018 Å
• c: 9.03971 ± 0.00016 Å
• α: 90°
• β: 113.787 ± 0.002°
• γ: 90°
• Cell volume: 1003.07 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0217
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.0449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No