Information card for entry 4517787

Structure parameters

• Formula: C17 H11 N5 O
• Calculated formula: C17 H11 N5 O
• Title of publication: Synthesis of Heteroannulated Indolopyrazines through Domino N‒H Palladium-Catalyzed/Metal-Free Oxidative C‒H Bond Activation
• Authors of publication: Kvashnin, Yuriy A.; Verbitskiy, Egor V.; Zhilina, Ekaterina F.; Rusinov, Gennady L.; Chupakhin, Oleg N.; Charushin, Valery N.
• Journal of publication: ACS Omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 25
• Pages of publication: 15681 - 15690
• a: 7.0497 ± 0.0011 Å
• b: 8.924 ± 0.0009 Å
• c: 22.361 ± 0.003 Å
• α: 90°
• β: 93.939 ± 0.011°
• γ: 90°
• Cell volume: 1403.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1272
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No