Information card for entry 7129742

Structure parameters

• Chemical name: DK_HD_1939
• Formula: C25 H19 N O
• Calculated formula: C25 H19 N O
• SMILES: O=c1n(cccc1)c1ccccc1/C(=C/c1ccccc1)c1ccccc1
• Title of publication: Ru-Catalyzed C–H alkenylation on the arene ring of pirfenidone using pyridone as a directing group
• Authors of publication: Raziullah,; Kumar, Mohit; Ahmad, Ashfaq; Dutta, Himangsu Sekhar; Rastogi, Anushka; Gangwar, Manoj Kumar; Koley, Dipankar
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 8.1351 ± 0.0004 Å
• b: 10.7687 ± 0.0006 Å
• c: 20.8228 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1824.17 ± 0.17 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0493
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No