Information card for entry 7159494

Structure parameters

• Formula: C16 H13 N O
• Calculated formula: C16 H13 N O
• Title of publication: Environmentally friendly Nafion-catalyzed synthesis of 3-substituted isoquinoline by using hexamethyldisilazane as a nitrogen source under microwave irradiation.
• Authors of publication: Lin, Tzu-Chun; Chan, Chieh-Kai; Chung, Yi-Hsiu; Wang, Cheng-Chung
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 36
• Pages of publication: 7316 - 7326
• a: 12.0705 ± 0.0002 Å
• b: 7.4759 ± 0.0001 Å
• c: 26.1572 ± 0.0004 Å
• α: 90°
• β: 97.409 ± 0.001°
• γ: 90°
• Cell volume: 2340.66 ± 0.06 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0833
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No