Information card for entry 1546646

Structure parameters

• Chemical name: 7-Bromo-1,4-dibutyl-1,2,3,4-tetrahydropyrido[2,3-<i>b</i>]pyrazine-2,3-dione
• Formula: C15 H20 Br N3 O2
• Calculated formula: C15 H20 Br N3 O2
• SMILES: Brc1cc2N(C(=O)C(=O)N(c2nc1)CCCC)CCCC
• Title of publication: 7-Bromo-1,4-dibutyl-1,2,3,4-tetrahydropyrido[2,3-<i>b</i>]pyrazine-2,3-dione
• Authors of publication: Hjouji, Mohammed Yassin; Mague, Joel T.; Kandri Rodi, Youssef; Ouzidan, Younes; Ouazzani Chahdi, Fouad; Essassi, El Mokhtar
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 7
• Pages of publication: x170984
• a: 22.569 ± 0.006 Å
• b: 5.1097 ± 0.0013 Å
• c: 13.497 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1556.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes