Information card for entry 1504299

Structure parameters

• Formula: C10 H7 Br N4 O2
• Calculated formula: C10 H7 Br N4 O2
• SMILES: Brc1cccnc1Nc1ncccc1N(=O)=O
• Title of publication: Smiles rearrangement as a tool for the preparation of dihydrodipyridopyrazines.
• Authors of publication: Patriciu, Oana-Irina; Fînaru, Adriana-Luminita; Massip, Stéphane; Leger, Jean-Michel; Jarry, Christian; Guillaumet, Gérald
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 23
• Pages of publication: 5502 - 5505
• a: 10.595 ± 0.002 Å
• b: 7.426 ± 0.003 Å
• c: 13.938 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1096.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0385
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No