Information card for entry 7159881

Structure parameters

• Formula: C17 H13 N O2 S
• Calculated formula: C17 H13 N O2 S
• SMILES: s1cc(nc1C(=O)OCc1ccccc1)c1ccccc1
• Title of publication: An efficient synthesis of mono-, di-, and tri-substituted 1,3-thiazoles employing functionalized thioamides as thiocarbonyl precursors.
• Authors of publication: Sheela, Kalleshappa; Santhosh, Chikkappaiahnayaka; Singh, Krishna Ravi; Sharath, Kalleshappa; Sadashiva, Maralinganadoddi P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 17
• Pages of publication: 3490 - 3501
• a: 14.0054 ± 0.0011 Å
• b: 13.9608 ± 0.0011 Å
• c: 7.3675 ± 0.0006 Å
• α: 90°
• β: 97.698 ± 0.002°
• γ: 90°
• Cell volume: 1427.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No