Information card for entry 4029419

Structure parameters

• Formula: C31 H28 Cl N3 O2
• Calculated formula: C31 H28 Cl N3 O2
• SMILES: Clc1ccc(NC2=C([C@@]3(C(=O)N(c4c3cccc4)C)c3c[nH]c4ccccc34)C(=O)CC(C2)(C)C)cc1
• 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: 14.5913 ± 0.0009 Å
• b: 14.5913 ± 0.0009 Å
• c: 24.0429 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4433.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.1722
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.1958
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No