Information card for entry 1512048

Structure parameters

• Formula: C28 H24 Cl N O2 S
• Calculated formula: C28 H24 Cl N O2 S
• SMILES: C1[C@H](c2ccccc2[C@@H](c2ccc(cc2)Cl)N1S(=O)(=O)c1ccc(cc1)C)c1ccccc1.C1[C@@H](c2ccccc2[C@H](c2ccc(cc2)Cl)N1S(=O)(=O)c1ccc(cc1)C)c1ccccc1
• Title of publication: A Novel Lewis Acid Catalyzed [3 + 3]-Annulation Strategy for the Syntheses of Tetrahydro-β-Carbolines and Tetrahydroisoquinolines.
• Authors of publication: Wang, Shaoyin; Chai, Zhuo; Zhou, Shuangliu; Wang, Shaowu; Zhu, Xiancui; Wei, Yun
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2628 - 2631
• a: 10.1751 ± 0.0009 Å
• b: 10.5681 ± 0.0009 Å
• c: 12.5199 ± 0.0011 Å
• α: 67.493 ± 0.001°
• β: 75.227 ± 0.001°
• γ: 75.326 ± 0.001°
• Cell volume: 1184.22 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0636
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No