Information card for entry 4035661

Structure parameters

• Formula: C21 H32 N3 O3
• Calculated formula: C21 H31 N3 O3
• SMILES: O(N1C(C)(CCCC1(C)C)C)[C@]12c3c(N[C@@H]2N(C(=O)OC)CC1)cccc3
• Title of publication: Enantioselective Radical Cyclization of Tryptamines by Visible Light-Excited Nitroxides.
• Authors of publication: Liang, Kangjiang; Tong, Xiaogang; Li, Tao; Shi, Bingfei; Wang, Haiyang; Yan, Pengcheng; Xia, Chengfeng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 18
• Pages of publication: 10948 - 10958
• a: 19.9729 ± 0.0004 Å
• b: 10.88812 ± 0.00017 Å
• c: 9.57079 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2081.33 ± 0.06 ų
• Cell temperature: 217.98 ± 0.1 K
• Ambient diffraction temperature: 217.98 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No