Information card for entry 7246126

Structure parameters

• Formula: C13 H14 N2 O3 S
• Calculated formula: C13 H14 N2 O3 S
• SMILES: S1/C(=N\C(=O)OCC)N(C(=O)C1)Cc1ccccc1
• Title of publication: Synthesis of 2-iminothiazolidin-4-ones via copper-catalyzed [2 + 1 + 2] tandem annulation
• Authors of publication: Zhao, Mingming; Guo, Yiming; Wang, Qi; Liu, Lanqi; Zhang, Shujie; Guo, Wei; Wu, Lin-Ping; Qiu, Fayang G.
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 2220 - 2224
• a: 18.5249 ± 0.0003 Å
• b: 5.7447 ± 0.0001 Å
• c: 12.9917 ± 0.0002 Å
• α: 90°
• β: 108.935 ± 0.002°
• γ: 90°
• Cell volume: 1307.76 ± 0.04 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 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: 0.0363
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No