Information card for entry 7118107

Structure parameters

• Formula: C23 H21 N O2 S2
• Calculated formula: C23 H21 N O2 S2
• SMILES: S(C1=Cc2ccccc2C(N1S(=O)(=O)c1ccc(cc1)C)c1ccccc1)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: 32.732 ± 0.002 Å
• b: 9.3213 ± 0.0007 Å
• c: 12.9047 ± 0.0009 Å
• α: 90°
• β: 92.347 ± 0.001°
• γ: 90°
• Cell volume: 3934 ± 0.5 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No