Information card for entry 7246681

Structure parameters

• Formula: C30 H22 N2 O2 S
• Calculated formula: C30 H22 N2 O2 S
• SMILES: S1N(C(c2ccccc2)=C(/C1=N/C(=O)c1ccccc1)C(=O)c1cc(ccc1)C)c1ccccc1
• Title of publication: Electrochemical single-step N-acylation and S-cyclization synthesis of thiazolimide via radical process
• Authors of publication: Li, Yao; Zhang, Jun; She, Mengyao; Liu, Lang; Yang, Zheng; Liu, Ping; Zhang, Shengyong; Li, Jianli
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 11
• Pages of publication: 4302 - 4308
• a: 9.907 ± 0.0013 Å
• b: 11.5183 ± 0.0016 Å
• c: 11.8511 ± 0.001 Å
• α: 108.421 ± 0.01°
• β: 104.16 ± 0.009°
• γ: 99.584 ± 0.012°
• Cell volume: 1199.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No