Information card for entry 7224642

Structure parameters

• Formula: C28 H31 Cl2 N3 O4 S2
• Calculated formula: C28 H31 Cl2 N3 O4 S2
• SMILES: S(=O)(=O)(NCC1c2c(n(c3ccccc23)C)CN(S(=O)(=O)c2ccc(C)cc2)C1)c1ccc(C)cc1.ClCCl
• Title of publication: Rhodium(II)-Catalyzed Intramolecular Annulation of 1-Sulfonyl-1,2,3-Triazoles with Indoles: Facile Synthesis of Functionalized Tetrahydro-β-Carbolines
• Authors of publication: Shang, Hai; Tian, Yu; Luo, Jun; Li, Ling-Yu; Tang, Yefeng; Zou, Zhong-Mei
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 9.7402 ± 0.0004 Å
• b: 11.9977 ± 0.0007 Å
• c: 13.1123 ± 0.0005 Å
• α: 71.536 ± 0.004°
• β: 83.542 ± 0.004°
• γ: 81.195 ± 0.004°
• Cell volume: 1432.94 ± 0.12 ų
• Cell temperature: 106.6 K
• Ambient diffraction temperature: 106.6 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No