Information card for entry 1508903

Structure parameters

• Formula: C16 H15 Br N2 O2
• Calculated formula: C16 H15 Br N2 O2
• SMILES: Brc1c(=O)n2c(cc1)C(=O)N(CC2)CCc1ccccc1
• Title of publication: Synthesis of Pyridopyrazine-1,6-diones from 6-Hydroxypicolinic Acids via a One-Pot Coupling/Cyclization Reaction.
• Authors of publication: Tran, Tuan P.; Mullins, Patrick B.; Am Ende, Christopher W.; Pettersson, Martin
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 642 - 645
• a: 15.8197 ± 0.0005 Å
• b: 12.6493 ± 0.0004 Å
• c: 7.2819 ± 0.0002 Å
• α: 90°
• β: 95.363 ± 0.001°
• γ: 90°
• Cell volume: 1450.79 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0474
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.204
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No