Information card for entry 1572103

Structure parameters

• Formula: C33 H32 N2 O2 S
• Calculated formula: C33 H32 N2 O2 S
• Title of publication: C-H functionalization of 2-alkyl tryptamines: direct assembly of azepino[4,5-<i>b</i>]indoles and total synthesis of ngouniensines.
• Authors of publication: Xie, Kejing; Shen, Zeyuan; Cheng, Peng; Dong, Haoxiang; Yu, Zhi-Xiang; Zu, Liansuo
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 32
• Pages of publication: 12732 - 12738
• a: 12.115 ± 0.003 Å
• b: 20.818 ± 0.004 Å
• c: 21.153 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5335 ± 1.8 ų
• Cell temperature: 115 ± 0.14 K
• Ambient diffraction temperature: 115 ± 0.14 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.17
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No