Information card for entry 4033678

Structure parameters

• Formula: C11 H12 N4 O
• Calculated formula: C11 H12 N4 O
• SMILES: O1CCN(c2nnc3c(n2)cccc3)CC1
• Title of publication: 3-Substituted Benzo[ e][1,2,4]triazines: Synthesis and Electronic Effects of the C(3) Substituent.
• Authors of publication: Bodzioch, Agnieszka; Pomikło, Dominika; Celeda, Małgorzata; Pietrzak, Anna; Kaszyński, Piotr
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 10
• Pages of publication: 6377 - 6394
• a: 3.9963 ± 0.0002 Å
• b: 11.3522 ± 0.0006 Å
• c: 22.1872 ± 0.0012 Å
• α: 90°
• β: 93.619 ± 0.004°
• γ: 90°
• Cell volume: 1004.55 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No