Information card for entry 7135640

Structure parameters

• Chemical name: (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 1-((N-((Sa , S)-1-(benzyloxy)allyl)-4-methylphenyl)sulfonamido)-1H-indole-2-carboxylate
• Formula: C36 H40 N2 O5 S
• Calculated formula: C36 H40 N2 O5 S
• Title of publication: Pd-catalyzed enantio-and diastereoselective synthesis of N-N atropisomeric indoles via N-alkylation reaction
• Authors of publication: Lu, Xiao; Xu, Yongqiang; Li, Wenkai; Zhou, Yuhan; Qu, Jingping; Wang, Baomin
• Journal of publication: Chemical Communications
• Year of publication: 2026
• a: 10.589 ± 0.003 Å
• b: 14.436 ± 0.004 Å
• c: 21.145 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3232.3 ± 1.7 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No