Information card for entry 4121576

Structure parameters

• Formula: C10 H10 N2 O3
• Calculated formula: C10 H10 N2 O3
• SMILES: O=C1N(C(=O)CC1)c1cnccc1OC
• Title of publication: A mild, ferrocene-catalyzed C-h imidation of (hetero)arenes.
• Authors of publication: Foo, Klement; Sella, Eran; Thomé, Isabelle; Eastgate, Martin D.; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 14
• Pages of publication: 5279 - 5282
• a: 20.687 ± 0.002 Å
• b: 6.4683 ± 0.0008 Å
• c: 15.9083 ± 0.0019 Å
• α: 90°
• β: 116.05 ± 0.003°
• γ: 90°
• Cell volume: 1912.4 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No