Information card for entry 7241661

Structure parameters

• Formula: C16 H14 N2 O2 S
• Calculated formula: C16 H14 N2 O2 S
• SMILES: S(=O)(=O)(Nc1ncc2c(c1)cccc2)c1ccc(cc1)C
• Title of publication: A facile metal-free one-pot synthesis of 3-aminoisoquinolines by intramolecular transannulation of 1-sulfonyl-4-(2-aminomethylphenyl)-1,2,3-triazoles
• Authors of publication: Shang, Hai; Li, Ling-Yu; Tian, Yu; Jia, Hong-Mei; Zou, Zhong-Mei
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 64
• Pages of publication: 39067 - 39071
• a: 11.8959 ± 0.0004 Å
• b: 11.5231 ± 0.0004 Å
• c: 10.6044 ± 0.0004 Å
• α: 90°
• β: 102.613 ± 0.004°
• γ: 90°
• Cell volume: 1418.55 ± 0.09 ų
• Cell temperature: 112.05 ± 0.1 K
• Ambient diffraction temperature: 112.05 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0494
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No