Information card for entry 4033675

Structure parameters

• Formula: C21 H14 N4 O2
• Calculated formula: C21 H14 N4 O2
• SMILES: n1c2c(nnc1N(C(=O)c1ccccc1)C(=O)c1ccccc1)cccc2
• 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: 34.9784 ± 0.0003 Å
• b: 5.04961 ± 0.00005 Å
• c: 9.52947 ± 0.00011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1683.16 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No