Information card for entry 7213419

Structure parameters

• Formula: C16 H13 N O2 S
• Calculated formula: C16 H13 N O2 S
• SMILES: c1(c(c(cc(c1)c1cc2c(cc1)OCO2)C)C#N)SC
• Title of publication: A facile access to the synthesis of functionalised unsymmetrical biaryls from 2H-pyran-2-ones through carbanion induced C‒C bond formation †
• Authors of publication: Ram, Vishnu J.; Nath, Mahendra; Srivastava, Pratibha; Sarkhel, Sanjay; Maulik, Prakas R.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 22
• Pages of publication: 3719
• a: 11.2827 ± 0.001 Å
• b: 13.2262 ± 0.001 Å
• c: 9.239 ± 0.001 Å
• α: 90°
• β: 98.352 ± 0.01°
• γ: 90°
• Cell volume: 1364.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections: 0.1119
• Weighted residual factors for significantly intense reflections: 0.1075
• Goodness-of-fit parameter for all reflections: 1.105
• Goodness-of-fit parameter for significantly intense reflections: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No