Information card for entry 4034050

Structure parameters

• Formula: C13 H12 N2 O
• Calculated formula: C13 H12 N2 O
• SMILES: O=n1c(C)c2n(c3c(c2)cccc3)cc1C
• Title of publication: Nickel(II)-Catalyzed [5 + 1] Annulation of 2-Carbonyl-1-propargylindoles with Hydroxylamine To Synthesize Pyrazino[1,2-<i>a</i>]indole-2-oxides in Water.
• Authors of publication: Bi, Hong-Yan; Du, Min; Pan, Cheng-Xue; Xiao, Yuhong; Su, Gui-Fa; Mo, Dong-Liang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 9859 - 9868
• a: 7.0218 ± 0.0015 Å
• b: 11.174 ± 0.002 Å
• c: 13.221 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1037.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0442
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No