Information card for entry 7157479

Structure parameters

• Common name: azaspiro deca trienedione
• Chemical name: 1-methyl-4-phenyl-3-(phenylselanyl)-1-azaspiro[4.5]deca-3,7,9-triene-2,6-dione
• Formula: C22 H17 N O2 Se
• Calculated formula: C22 H17 N O2 Se
• SMILES: [Se](C1=C(C2(N(C1=O)C)C=CC=CC2=O)c1ccccc1)c1ccccc1
• 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: 9.6477 ± 0.0005 Å
• b: 14.9116 ± 0.0008 Å
• c: 13.3181 ± 0.0007 Å
• α: 90°
• β: 98.129 ± 0.002°
• γ: 90°
• Cell volume: 1896.73 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No