Information card for entry 7126394

Structure parameters

• Formula: C13 H15 N O2 S
• Calculated formula: C13 H15 N O2 S
• SMILES: S1CCN(/C1=C/C(=O)OCC)c1ccccc1
• Title of publication: A three-component reaction of phosphorus ylides with isocyanates: facile synthesis of 2-amino-3-carboxylate-4-quinolones.
• Authors of publication: Babu, Kaki Raveendra; Han, Wendan; Chen, Jian-Bo; Li, Yang; Tang, Yuhai; Zhang, Wenquan; Xu, Wenbo; Xu, Silong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 44
• Pages of publication: 5909 - 5912
• a: 15.037 ± 0.007 Å
• b: 5.654 ± 0.003 Å
• c: 16.695 ± 0.008 Å
• α: 90°
• β: 116.037 ± 0.005°
• γ: 90°
• Cell volume: 1275.3 ± 1.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No