Information card for entry 4035588

Structure parameters

• Formula: C25 H24 N2 O3 S
• Calculated formula: C25 H24 N2 O3 S
• SMILES: S(=O)(=O)(N1[C@H]2[C@](CC(=O)c3ccccc3)(c3c(N2)cccc3)CC1)c1ccc(C)cc1.S(=O)(=O)(N1[C@@H]2[C@@](CC(=O)c3ccccc3)(c3c(N2)cccc3)CC1)c1ccc(C)cc1
• Title of publication: Access to 3a-Benzoylmethyl Pyrrolidino[2,3- b]indolines via Cu^II-Catalyzed Radical Annulation/C3-Functionalization Sequence.
• Authors of publication: Chen, Xiaofeng; Fan, Jinbao; Zeng, Guangyao; Ma, Jinjin; Wang, Chenxi; Wang, Yajing; Zhou, Yingjun; Deng, Xu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 8322 - 8330
• a: 8.4687 ± 0.0008 Å
• b: 9.9801 ± 0.0012 Å
• c: 14.1033 ± 0.0013 Å
• α: 102.135 ± 0.006°
• β: 92.914 ± 0.006°
• γ: 107.852 ± 0.006°
• Cell volume: 1100.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1278
• Residual factor for significantly intense reflections: 0.1116
• Weighted residual factors for significantly intense reflections: 0.3471
• Weighted residual factors for all reflections included in the refinement: 0.3572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No