Information card for entry 7159036

Structure parameters

• Formula: C9 H14 N O3
• Calculated formula: C9 H14 N O3
• SMILES: O=[N]1C(C(=CC1(C)C)C(=O)O)(C)C
• Title of publication: Synthesis of mono-nitroxides and of bis-nitroxides with varying electronic through-bond communication.
• Authors of publication: Giannoulis, Angeliki; Ackermann, Katrin; Bogdanov, Alexey; Cordes, David B.; Higgins, Catherine; Ward, Joshua; Slawin, Alexandra M. Z.; Taylor, James E.; Bode, Bela E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 2
• Pages of publication: 375 - 385
• a: 7.8822 ± 0.0019 Å
• b: 7.8822 ± 0.0019 Å
• c: 16.118 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1001.4 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No