Information card for entry 1572102

Structure parameters

• Formula: C29 H27 Br N2 O3
• Calculated formula: C29 H27 Br N2 O3
• SMILES: Brc1ccc(C(=O)N2[C@@H](CCc3ccccc3)Cc3c(c4ccccc4[nH]3)C[C@@H]2C(=O)OC)cc1
• 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: 7.1378 ± 0.0008 Å
• b: 8.1657 ± 0.0005 Å
• c: 11.6045 ± 0.0011 Å
• α: 85.389 ± 0.006°
• β: 79.331 ± 0.009°
• γ: 68.354 ± 0.008°
• Cell volume: 617.75 ± 0.11 ų
• Cell temperature: 116.5 ± 0.3 K
• Ambient diffraction temperature: 116.5 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No