Information card for entry 2207985

Structure parameters

• Common name: Ethyl 3-(10-chloroanthracenyl)-5-(1-phenyl-2-hydroxyethenyl)isoxazole-4-carboxylate
• Chemical name: Ethyl 3-(10-chloroanthracenyl)-5-(1-phenyl-2-hydroxyethenyl)isoxazole-4-carboxylate
• Formula: C28 H20 Cl N O4
• Calculated formula: C28 H20 Cl N O4
• SMILES: c1(c2ccccc2c(c2ccccc12)c1c(c(C(=C/c2ccccc2)/O)on1)C(=O)OCC)Cl
• Title of publication: Ethyl 3-(10-chloroanthracenyl)-5-(1-phenyl-2-hydroxyethenyl)isoxazole-4-carboxylate: an enol produced by Dess‒Martin oxidation
• Authors of publication: Li, Chun; Twamley, Brendan; Natale, Nicholas R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o854 - o856
• a: 10.6621 ± 0.0012 Å
• b: 15.5874 ± 0.0017 Å
• c: 13.218 ± 0.0015 Å
• α: 90°
• β: 92.069 ± 0.002°
• γ: 90°
• Cell volume: 2195.3 ± 0.4 ų
• Cell temperature: 87 ± 2 K
• Ambient diffraction temperature: 87 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes