Information card for entry 1508902

Structure parameters

• Formula: C12 H10 N4 O
• Calculated formula: C12 H10 N4 O
• SMILES: c12cccnc1n(nn2)OCc1ccccc1
• 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: 7.5741 ± 0.0003 Å
• b: 13.7438 ± 0.0005 Å
• c: 21.7946 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2268.75 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No