Information card for entry 4029418

Structure parameters

• Formula: C33 H33 Cl2 N3 O3
• Calculated formula: C33 H33 Cl2 N3 O3
• SMILES: N(C1=C(C(=O)CC(C1)(C)C)[C@@]1(C(=O)N(c2c1cccc2)C)c1c[nH]c2c1cccc2)c1ccc(OC)cc1.C(Cl)Cl
• Title of publication: Catalytic Asymmetric Aza-ene Reaction of 3-Indolylmethanols with Cyclic Enaminones: Enantioselective Approach to C3-Functionalized Indoles.
• Authors of publication: Tan, Wei; Du, Bai-Xiang; Li, Xin; Zhu, Xu; Shi, Feng; Tu, Shu-Jiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 10
• Pages of publication: 4635 - 4643
• a: 11.7883 ± 0.0006 Å
• b: 17.9576 ± 0.0009 Å
• c: 14.1225 ± 0.0007 Å
• α: 90°
• β: 90.594 ± 0.004°
• γ: 90°
• Cell volume: 2989.4 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No