Information card for entry 1514260

Structure parameters

• Formula: C56 H56 N4 O4
• Calculated formula: C56 H56 N4 O4
• SMILES: O(C(=O)[C@]1(c2c3ccccc3[nH]c2[C@H](NC1)c1ccccc1)c1ccccc1)C(C)(C)C.O=C(OC(C)(C)C)[C@]1(c2c3ccccc3[nH]c2[C@H](NC1)c1ccccc1)c1ccccc1
• Title of publication: Asymmetric Friedel-Crafts Alkylation of α-Substituted β-Nitroacrylates: Access to β(2,2)-Amino Acids Bearing Indolic All-Carbon Quaternary Stereocenters
• Authors of publication: Weng, Jian-Quan; Deng, Qiao-Man; Wu, Liang; Xu, Kai; Wu, Hao; Liu, Ren-Rong; Gao, Jian-Rong; Jia, Yi-Xia
• Journal of publication: Organic Letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 776 - 779
• a: 9.3592 ± 0.0004 Å
• b: 9.858 ± 0.0007 Å
• c: 13.1796 ± 0.0007 Å
• α: 86.612 ± 0.005°
• β: 87.077 ± 0.004°
• γ: 84.894 ± 0.004°
• Cell volume: 1207.77 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1513483
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No