Information card for entry 1513124

Structure parameters

• Formula: C30 H33 Cl N2 O3 S
• Calculated formula: C30 H33 Cl N2 O3 S
• SMILES: S(=O)(=O)(n1c2cc(Cl)ccc2c2c1CN(C[C@@H]2C=C)Cc1ccccc1)C[C@]12C(=O)C[C@H](C1(C)C)CC2
• Title of publication: Highly Enantioselective Synthesis of TetrahydrocarbolinesviaIridium-Catalyzed Intramolecular Friedel‒Crafts Type Allylic Alkylation Reactions
• Authors of publication: Xu, Qing-Long; Zhuo, Chun-Xiang; Dai, Li-Xin; You, Shu-Li
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 5909
• a: 37.404 ± 0.003 Å
• b: 6.7314 ± 0.0005 Å
• c: 10.8232 ± 0.0009 Å
• α: 90°
• β: 90.249 ± 0.003°
• γ: 90°
• Cell volume: 2725.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No