Information card for entry 4032514

Structure parameters

• Formula: C19 H12 Br N O4
• Calculated formula: C19 H12 Br N O4
• SMILES: Brc1ccc(c2c(c3c(c4c(cccc4)oc3=O)O)nc(C)o2)cc1
• Title of publication: Acid-Promoted Multicomponent Tandem Cyclization to Synthesize Fully Substituted Oxazoles via Robinson-Gabriel-Type Reaction.
• Authors of publication: Zhou, Rong-Rong; Cai, Qun; Li, Deng-Kui; Zhuang, Shi-Yi; Wu, Yan-Dong; Wu, An-Xin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 12
• Pages of publication: 6450 - 6456
• a: 13.1588 ± 0.0018 Å
• b: 13.1443 ± 0.0018 Å
• c: 19.143 ± 0.003 Å
• α: 90°
• β: 94.542 ± 0.004°
• γ: 90°
• Cell volume: 3300.6 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No