Information card for entry 7118108

Structure parameters

• Formula: C29 H26 N2 O2 S
• Calculated formula: C29 H26 N2 O2 S
• SMILES: S(=O)(=O)(N1C(=Cc2ccccc2C1c1ccccc1)N(c1ccccc1)C)c1ccc(cc1)C
• Title of publication: Cyclization of sulfide, ether or tertiary amine-tethered N-sulfonyl-1,2,3-triazoles: a facile synthetic protocol for 3-substituted isoquinolines or dihydroisoquinolines
• Authors of publication: Yu Jiang; Run Sun; Qiang Wang; Xiang-Ying Tang; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 16968
• a: 13.134 ± 0.002 Å
• b: 15.776 ± 0.003 Å
• c: 12.1965 ± 0.0019 Å
• α: 90°
• β: 106.946 ± 0.004°
• γ: 90°
• Cell volume: 2417.4 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0908
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No