Information card for entry 7129627

Structure parameters

• Formula: C20 H22 N O5 P
• Calculated formula: C20 H22 N O5 P
• SMILES: P(=O)(OCC)(OCC)C1=C(c2ccccc2)C2(N(C1=O)C)C=CC(=O)C=C2
• Title of publication: Radical-induced denitration of <i>N</i>-(<i>p</i>-nitrophenyl)propiolamides coupled with dearomatization: access to phosphonylated/trifluoromethylated azaspiro[4.5]-trienones.
• Authors of publication: Mo, Kangdong; Zhou, Xiaocong; Wu, Ju; Zhao, Yufen
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 58
• Journal issue: 9
• Pages of publication: 1306 - 1309
• a: 8.4032 ± 0.0002 Å
• b: 12.0627 ± 0.0004 Å
• c: 19.3355 ± 0.0006 Å
• α: 90°
• β: 95.819 ± 0.001°
• γ: 90°
• Cell volume: 1949.85 ± 0.1 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 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: 0.0563
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No