Information card for entry 7109968

Structure parameters

• Formula: C22 H16 Cl N O2
• Calculated formula: C22 H16 Cl N O2
• SMILES: c1(ccc(cc1)c1c(c2ccc(cc2)OC)nc(c2ccccc2)o1)Cl
• 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: 9.9367 ± 0.0017 Å
• b: 10.1803 ± 0.0018 Å
• c: 18.333 ± 0.003 Å
• α: 77.518 ± 0.009°
• β: 87.401 ± 0.007°
• γ: 73.963 ± 0.008°
• Cell volume: 1740 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.2182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.754
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No