Information card for entry 7131723

Structure parameters

• Formula: C18 H16 N5 O
• Calculated formula: C18 H16 N5 O
• SMILES: O=C(N1[C@H]2Nc3c([C@@]2(N=N#N)CC1)c(ccc3)C)c1ccccc1
• Title of publication: Enantioselective synthesis of 3a-azido-pyrroloindolines by copper-catalyzed asymmetric dearomative azidation of tryptamines.
• Authors of publication: Lin, Cheng-Zhou; Jiang, Ling-Feng; Zhang, Guang-Yi; Zhou, Fang-Shuai; Wu, Shao-Hua; Cao, Jing; Deng, Qing-Hai
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 50
• Pages of publication: 7831 - 7834
• a: 7.9211 ± 0.0002 Å
• b: 8.4929 ± 0.0002 Å
• c: 24.4236 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1643.05 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.42 K
• Number of distinct elements: 4
• 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: 0.0465
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No