Information card for entry 4021981

Structure parameters

• Formula: C14 H22 N O5 P
• Calculated formula: C14 H22 N O5 P
• SMILES: P(=O)(OCC)(OCC)C(N(=O)=Cc1ccc(O)cc1)(C)C
• Title of publication: Effect of the Phosphoryl Substituent in the Linear Nitrone on the Spin Trapping of Superoxide Radical and the Stability of the Superoxide Adduct: Combined Experimental and Theoretical Studies
• Authors of publication: Yang-Ping Liu; Lan-Fen Wang; Zhou Nie; Yi-Qiong Ji; Yang Liu; Ke-Jian Liu; Qiu Tian
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 7753 - 7762
• a: 7.2504 ± 0.0015 Å
• b: 23.958 ± 0.005 Å
• c: 9.568 ± 0.0019 Å
• α: 90°
• β: 96.49 ± 0.03°
• γ: 90°
• Cell volume: 1651.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0807
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No