Information card for entry 7104701

Structure parameters

• Formula: C12 H9 N O S
• Calculated formula: C12 H9 N O S
• SMILES: c12ccccc1c1cc(=O)n(cc1s2)C
• Title of publication: Efficient syntheses of alpha-pyridones and 3(2H)-isoquinolones through ruthenium-catalyzed cycloisomerization of 3-en-5-ynyl and o-alkynylphenyl nitrones.
• Authors of publication: Pati, Kamalkishore; Liu, Rai-Shung
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 35
• Pages of publication: 5233 - 5235
• a: 11.749 ± 0.004 Å
• b: 5.6906 ± 0.0018 Å
• c: 15.174 ± 0.005 Å
• α: 90°
• β: 106.489 ± 0.01°
• γ: 90°
• Cell volume: 972.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No