Information card for entry 1504301

Structure parameters

• Formula: C16 H19 Br N4 O
• Calculated formula: C16 H19 Br N4 O
• SMILES: c1(c(cccn1)Br)Nc1cccnc1N(C)C(=O)C(C)(C)C
• 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: 7.538 ± 0.001 Å
• b: 10.542 ± 0.002 Å
• c: 12.044 ± 0.001 Å
• α: 98.908 ± 0.01°
• β: 102.359 ± 0.01°
• γ: 109.915 ± 0.01°
• Cell volume: 851.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No