Information card for entry 4119820

Structure parameters

• Formula: C30 H30 Br N O5
• Calculated formula: C30 H30 Br N O5
• SMILES: Brc1c2N([C@H]3C(C[C@H]([C@@]3(C)c2ccc1)c1ccc(OC)cc1)(C(=O)OC)C(=O)OC)Cc1ccccc1
• 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: 13.8961 ± 0.0013 Å
• b: 11.3528 ± 0.0011 Å
• c: 17.3669 ± 0.0016 Å
• α: 90°
• β: 92.113 ± 0.002°
• γ: 90°
• Cell volume: 2737.9 ± 0.4 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: 0.0573
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No