Information card for entry 1548987

Structure parameters

• Chemical name: 7-Bromo-1,4-bis(prop-2-ynyl)pyrido[2,3-<i>b</i>]pyrazine-2,3(1<i>H</i>,4<i>H</i>)-dione
• Formula: C13 H8 Br N3 O2
• Calculated formula: C13 H8 Br N3 O2
• SMILES: Brc1cc2N(C(=O)C(=O)N(c2nc1)CC#C)CC#C
• Title of publication: 7-Bromo-1,4-bis(prop-2-ynyl)pyrido[2,3-<i>b</i>]pyrazine-2,3(1<i>H</i>,4<i>H</i>)-dione
• Authors of publication: Sikine, Meriem; Kandri Rodi, Youssef; Ouzidan, Younes; Jasinski, Jerry P.; Kaur, Manpreet; Essassi, El Mokhtar
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 2
• Pages of publication: x180266
• a: 10.1922 ± 0.0005 Å
• b: 17.347 ± 0.001 Å
• c: 7.0216 ± 0.0004 Å
• α: 90°
• β: 92.382 ± 0.005°
• γ: 90°
• Cell volume: 1240.37 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0441
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes