Information card for entry 4030318

Structure parameters

• Formula: C13 H13 N O2
• Calculated formula: C13 H13 N O2
• SMILES: O(c1ccc(cc1)c1c(=O)n(ccc1)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: 6.2791 ± 0.0013 Å
• b: 9.689 ± 0.0019 Å
• c: 17.74 ± 0.004 Å
• α: 79.89 ± 0.03°
• β: 87.19 ± 0.03°
• γ: 81.26 ± 0.03°
• Cell volume: 1049.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No