Information card for entry 1507398

Structure parameters

• Formula: C7 H9 Br N4 O3
• Calculated formula: C7 H9 Br N4 O3
• SMILES: n12c(nc(=O)c(n1)Br)N[C@H]([C@@H]2O)OCC.n12c(nc(=O)c(n1)Br)N[C@@H]([C@H]2O)OCC
• Title of publication: Highly diastereoselective synthesis of C6-functionalized dihydroimidazotriazines.
• Authors of publication: Garnier, Ethel; Guillard, Jérôme; Pasquinet, Eric; Suzenet, Franck; Poullain, Didier; Jarry, Christian; Léger, Jean-Michel; Lebret, Bruno; Guillaumet, Gérald
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 24
• Pages of publication: 4595 - 4598
• a: 21.859 ± 0.002 Å
• b: 21.859 ± 0.002 Å
• c: 4.215 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2014 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No