Information card for entry 1553520

Structure parameters

• Formula: C44 H50 N2
• Calculated formula: C44 H50 N2
• SMILES: n12c3ccccc3c(c1[C@@H]([C@H]([C@@H]2c1[nH]c2c(c1CC)cccc2)c1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)C(C)(C)C)CC.n12c3ccccc3c(c1[C@H]([C@@H]([C@H]2c1[nH]c2c(c1CC)cccc2)c1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)C(C)(C)C)CC
• Title of publication: Diastereo- and enantioselective construction of biologically important pyrrolo[1,2-a]indole scaffolds via catalytic asymmetric [3 + 2] cyclodimerizations of 3-alkyl-2-vinylindoles
• Authors of publication: Zhu, Zi-Qi; Yin, Lei; Wang, Yang; Shen, Yang; Li, Can; Mei, Guang-Jian; Shi, Feng
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 57
• a: 19.661 ± 0.013 Å
• b: 10.71 ± 0.007 Å
• c: 17.118 ± 0.011 Å
• α: 90°
• β: 97.306 ± 0.011°
• γ: 90°
• Cell volume: 3575 ± 4 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1483
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No