Information card for entry 4032515

Structure parameters

• Formula: C20 H15 Br Cl3 N O5
• Calculated formula: C20 H15 Br Cl3 N O5
• SMILES: Brc1ccc(C(=O)C(c2c(c3c(cccc3)oc2=O)O)NC(=O)C)cc1.C(Cl)(Cl)Cl
• 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: 7.8331 ± 0.0019 Å
• b: 11.78 ± 0.003 Å
• c: 12.011 ± 0.003 Å
• α: 82.353 ± 0.004°
• β: 82.268 ± 0.004°
• γ: 73.792 ± 0.004°
• Cell volume: 1049.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No