Information card for entry 1512047

Structure parameters

• Formula: C28 H25 N O2 S
• Calculated formula: C28 H25 N O2 S
• SMILES: C1[C@@H](c2c([C@H](c3ccccc3)N1S(=O)(=O)c1ccc(cc1)C)cccc2)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: 10.096 ± 0.002 Å
• b: 11.421 ± 0.003 Å
• c: 20.313 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2342.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No