Information card for entry 1572101

Structure parameters

• Formula: C20 H22 N2
• Calculated formula: C20 H22 N2
• 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: 6.8833 ± 0.0011 Å
• b: 7.8177 ± 0.001 Å
• c: 14.677 ± 0.004 Å
• α: 90°
• β: 99.67 ± 0.02°
• γ: 90°
• Cell volume: 778.6 ± 0.3 ų
• Cell temperature: 111.6 ± 0.14 K
• Ambient diffraction temperature: 111.6 ± 0.14 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No