Information card for entry 4030319

Structure parameters

• Formula: C13 H13 N O
• Calculated formula: C13 H13 N O
• SMILES: O=c1n(cccc1c1ccc(cc1)C)C
• Title of publication: Iron-Catalyzed Regioselective Direct Arylation at the C-3 Position of N-Alkyl-2-pyridone.
• Authors of publication: Modak, Atanu; Rana, Sujoy; Maiti, Debabrata
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 296
• a: 6.514 ± 0.004 Å
• b: 12.217 ± 0.008 Å
• c: 13.374 ± 0.009 Å
• α: 90°
• β: 92.8 ± 0.011°
• γ: 90°
• Cell volume: 1063.1 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0792
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1902
• Weighted residual factors for all reflections included in the refinement: 0.1997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No