Information card for entry 4029539

Structure parameters

• Common name: Villamena 1595
• Formula: C7 H9 N O3
• Calculated formula: C7 H9 N O3
• SMILES: C12(CCC=N2=O)C(=O)OCC1
• Title of publication: Synthesis and spin-trapping properties of a new spirolactonyl nitrone.
• Authors of publication: Han, Yongbin; Tuccio, Beatrice; Lauricella, Robert; Rockenbauer, Antal; Zweier, Jay L.; Villamena, Frederick A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 2533 - 2541
• a: 11.1924 ± 0.0005 Å
• b: 5.6653 ± 0.0002 Å
• c: 11.93 ± 0.0006 Å
• α: 90°
• β: 111.512 ± 0.002°
• γ: 90°
• Cell volume: 703.77 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0675
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No