Information card for entry 7159492

Structure parameters

• Formula: C16 H13 N
• Calculated formula: C16 H13 N
• SMILES: n1c(cc2cc(ccc2c1)C)c1ccccc1
• 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: 6.0743 ± 0.0001 Å
• b: 7.2917 ± 0.0001 Å
• c: 12.6835 ± 0.0002 Å
• α: 90°
• β: 100.602 ± 0.001°
• γ: 90°
• Cell volume: 552.187 ± 0.015 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No