Information card for entry 7155911

Structure parameters

• Formula: C9 H9 N O S
• Calculated formula: C9 H9 N O S
• SMILES: s1ccc2c1c(=O)[nH]c(c2C)C
• Title of publication: Ru-catalysed synthesis of fused heterocycle-pyridinones and -pyrones
• Authors of publication: Urriolabeitia, Esteban Pablo; Ruiz, Sara; Carrera, Clara; Villuendas, Pedro
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 14.6413 ± 0.0004 Å
• b: 14.6413 ± 0.0004 Å
• c: 32.7707 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7025 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.1312
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No