Information card for entry 1503643

Structure parameters

• Formula: C24 H28.42 Br2 N5 O4.71
• Calculated formula: C24 H28.4133 Br2 N5 O4.70833
• SMILES: Brc1ccc(C2C3=C(Nc4nc([nH]c(=O)c24)N)/C(=C/c2ccc(Br)cc2)CN(C3)C)cc1.O.O.O.O.O
• Title of publication: Diversity Synthesis of Pyrimido[4,5-b][1,6]naphthyridine and Its Derivatives under Microwave Irradiation
• Authors of publication: Han, Zheng-Guo; Zhang, Ge; Jiang, Bo; Ma, Ning; Shi, Feng; Tu, Shu-Jiang
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 809
• a: 25.657 ± 0.002 Å
• b: 25.657 ± 0.002 Å
• c: 25.657 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16890 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 201
• Hermann-Mauguin space group symbol: P n -3 :2
• Hall space group symbol: -P 2ab 2bc 3
• Residual factor for all reflections: 0.2899
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No