Information card for entry 7150430

Structure parameters

• Formula: C9 H13 N O3
• Calculated formula: C9 H13 N O3
• SMILES: N1(C=CC(=O)CC1(C)C(=O)OC)C
• Title of publication: The ammonia-free partial reduction of substituted pyridinium salts.
• Authors of publication: Donohoe, Timothy J.; Johnson, Dale J.; Mace, Laura H.; Thomas, Rhian E.; Chiu, Jessica Y. K.; Rodrigues, Jason S.; Compton, Richard G.; Banks, Craig E.; Tomcik, Peter; Bamford, Mark J.; Ichihara, Osamu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1071 - 1084
• a: 7.1187 ± 0.0002 Å
• b: 12.4355 ± 0.0002 Å
• c: 10.625 ± 0.0003 Å
• α: 90°
• β: 105.545 ± 0.0008°
• γ: 90°
• Cell volume: 906.17 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0502
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections included in the refinement: 0.0459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0774
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No