Information card for entry 7213337

Structure parameters

• Formula: C13 H16 N O3
• Calculated formula: C13 H16 N O3
• SMILES: c1(ccc2c(c1)C(C)(C)[N](C2(C)C)=O)C(=O)O
• Title of publication: Synthesis, single crystal X-ray structure and W-band (95 GHz) EPR spectroscopy of a new anionic isoindoline aminoxyl: synthesis and characterisation of some derivatives
• Authors of publication: Bottle, Steven E.; Gillies, Duncan G.; Hughes, David L.; Micallef, Aaron S.; Smirnov, Alex I.; Sutcliffe, Leslie H.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 7
• Pages of publication: 1285
• a: 7.9732 ± 0.0007 Å
• b: 10.1799 ± 0.0012 Å
• c: 15.57 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1263.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for all reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.0791
• Goodness-of-fit parameter for all reflections: 1.066
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No