Information card for entry 1503824

Structure parameters

• Formula: C11 H12 N2 O3
• Calculated formula: C11 H12 N2 O3
• SMILES: C1=CC(=O)[C@H]2[C@H]3[C@@]1(CCC3=NO2)NC(=O)C.C1=CC(=O)[C@@H]2[C@@H]3[C@]1(CCC3=NO2)NC(=O)C
• Title of publication: Oxidation of oximes to nitrile oxides with hypervalent iodine reagents.
• Authors of publication: Mendelsohn, Brian A.; Lee, Shelley; Kim, Simon; Teyssier, Florian; Aulakh, Virender S.; Ciufolini, Marco A.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1539 - 1542
• a: 7.4372 ± 0.0004 Å
• b: 7.6194 ± 0.0003 Å
• c: 18.2141 ± 0.0009 Å
• α: 90°
• β: 92.696 ± 0.002°
• γ: 90°
• Cell volume: 1031 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0996
• 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