Information card for entry 7107510

Structure parameters

• Formula: C26 H17 N O2
• Calculated formula: C26 H17 N O2
• SMILES: c1(ccc2c(c1)cccc2)C(=O)c1nc(c(c2ccccc2)o1)c1ccccc1
• Title of publication: Convergent integration of two self-labor domino sequences: a novel method for the synthesis of oxazole derivatives from methyl ketones and benzoins
• Authors of publication: Wei-Jian Xue; Qi Li; Yan-Ping Zhu; Jun-Gang Wang; An-Xin Wu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 3485
• a: 6.211 ± 0.003 Å
• b: 16.562 ± 0.008 Å
• c: 18.215 ± 0.009 Å
• α: 90°
• β: 94.318 ± 0.009°
• γ: 90°
• Cell volume: 1868.4 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No