Information card for entry 7157478

Structure parameters

• Common name: phenylselanyl azaspiro decatrienedione
• Chemical name: 1-methyl-4-phenyl-3-((3-(trifluoromethyl)phenyl)selanyl)-1-azaspiro [4.5]deca-3,6,9-triene-2,8-dione
• Formula: C23 H16 F3 N O2 Se
• Calculated formula: C23 H16 F3 N O2 Se
• SMILES: [Se](C1=C(c2ccccc2)C2(N(C1=O)C)C=CC(=O)C=C2)c1cc(ccc1)C(F)(F)F
• Title of publication: Selenium-promoted electrophilic cyclization of arylpropiolamides: synthesis of 3-organoselenyl spiro[4,5]trienones.
• Authors of publication: Recchi, Ana Maria S.; Rosa, Pedro H. P.; Back, Davi F.; Zeni, Gilson
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 18
• Pages of publication: 3544 - 3551
• a: 5.7568 ± 0.0004 Å
• b: 25.3971 ± 0.0013 Å
• c: 13.5914 ± 0.0008 Å
• α: 90°
• β: 98.147 ± 0.002°
• γ: 90°
• Cell volume: 1967.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0608
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No