Information card for entry 7041498

Structure parameters

• Chemical name: 1,2-di(pyridin-2-yl)-ethanone oxime
• Formula: C12 H11 N3 O
• Calculated formula: C12 H11 N3 O
• SMILES: O/N=C(/c1ncccc1)Cc1ncccc1
• Title of publication: Copper-promoted methylene C-H oxidation to a ketone derivative by O2.
• Authors of publication: Deville, Claire; McKee, Vickie; McKenzie, Christine J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 3
• Pages of publication: 709 - 719
• a: 9.1571 ± 0.0007 Å
• b: 13.7528 ± 0.0013 Å
• c: 8.6319 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1087.06 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No