Information card for entry 7158693

Structure parameters

• Common name: chlorophenyl phenyl phenylsalanyl oxazol
• Chemical name: 3-(4-chlorophenyl)-5-phenyl-4-(phenylsalanyl)oxazol-3(3H)-one
• Formula: C21 H14 Cl N O2 Se
• Calculated formula: C21 H14 Cl N O2 Se
• SMILES: C1(=C(c2ccccc2)OC(=O)N1c1ccc(cc1)Cl)[Se]c1ccccc1
• Title of publication: Synthesis of 4-(Organoselenyl) Oxazolones via Cyclization of N-Alkynyl Ethylcarbamates Promoted by Organoselenium
• Authors of publication: Goulart, Tales; Recchi, Ana; Back, Davi Fernando; Zeni, Gilson
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 14.6927 ± 0.0006 Å
• b: 6.0979 ± 0.0002 Å
• c: 20.1721 ± 0.0008 Å
• α: 90°
• β: 104.333 ± 0.001°
• γ: 90°
• Cell volume: 1751.06 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0195
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No