Information card for entry 2242133

Structure parameters

• Chemical name: 5-Benzyl-8-bromo-2-methyl[1,3]oxazolo[4,5-<i>c</i>]-1,8-naphthyridin-4(5<i>H</i>)-one
• Formula: C17 H12 Br N3 O2
• Calculated formula: C17 H12 Br N3 O2
• SMILES: o1c(nc2C(=O)N(c3ncc(cc3c12)Br)Cc1ccccc1)C
• Title of publication: Crystal structure of 5-benzyl-8-bromo-2-methyl-1,3-oxazolo[4,5-<i>c</i>][1,8]naphthyridin-4(5<i>H</i>)-one
• Authors of publication: Vrijdag, Johannes; Van den Bogaert, An; De Borggraeve, Wim; Van Meervelt, Luc
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 5
• Pages of publication: 687 - 690
• a: 6.715 ± 0.0013 Å
• b: 13.504 ± 0.003 Å
• c: 16.757 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1519.5 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0375
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes