Information card for entry 4119819

Structure parameters

• Formula: C39 H43 N3 O8
• Calculated formula: C39 N3 O8
• SMILES: N1([C@]23N(c4ccccc4[C@@]3([C@H](CC2(C(=O)OC)C(=O)OC)c2n(c3c(c2C)cccc3)C)CC1)C)C(=O)Oc1ccccc1.O=C(OCC)C.N1([C@@]23N(c4ccccc4[C@]3([C@@H](CC2(C(=O)OC)C(=O)OC)c2n(c3c(c2C)cccc3)C)CC1)C)C(=O)Oc1ccccc1.O=C(OCC)C
• Title of publication: Copper-Catalyzed Highly Enantioselective Cyclopentannulation of Indoles with Donor-Acceptor Cyclopropanes
• Authors of publication: Hu Xiong; Hao Xu; Saihu Liao; Zuowei Xie; Yong Tang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 7851 - 7854
• a: 18.6896 ± 0.0019 Å
• b: 10.0615 ± 0.001 Å
• c: 19.5653 ± 0.0017 Å
• α: 90°
• β: 100.148 ± 0.002°
• γ: 90°
• Cell volume: 3621.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.191
• Weighted residual factors for all reflections included in the refinement: 0.2242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No