Information card for entry 7109966

Structure parameters

• Formula: C21 H14 Br N O
• Calculated formula: C21 H14 Br N O
• SMILES: c1(ccc(cc1)c1c(c2ccccc2)nc(c2ccccc2)o1)Br
• Title of publication: An efficient synthesis of trisubstituted oxazoles via chemoselective O-acylations and intramolecular Wittig reactions
• Authors of publication: Yi-Ling Tsai; Yu-Shiou Fan; Chia-Jui Lee; Chan-Hui Huang; Utpal Das; Wenwei Lin
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10266
• a: 20.1931 ± 0.0014 Å
• b: 20.0328 ± 0.0012 Å
• c: 3.9753 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1608.11 ± 0.19 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: 0.0554
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No