Information card for entry 2206316

Structure parameters

• Chemical name: 3-[3-(4-Chlorophenyl)-4-oxothiazolidin-2-yl]-6-methyl-4H-benzopyran-4-one
• Formula: C19 H14 Cl N O3 S
• Calculated formula: C19 H14 Cl N O3 S
• SMILES: c1cc2c(cc1C)c(=O)c(co2)C1N(C(=O)CS1)c1ccc(cc1)Cl
• Title of publication: 3-[3-(4-Chlorophenyl)-4-oxothiazolidin-2-yl]-6-methyl-4<i>H</i>-benzopyran-4-one
• Authors of publication: Zhou, Zhong-Zhen; Huang, Wei; Zhao, Pei-Liang; Chen, Qiong; Yang, Guang-Fu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2261 - o2262
• a: 11.183 ± 0.0009 Å
• b: 13.9851 ± 0.001 Å
• c: 12.3419 ± 0.0009 Å
• α: 90°
• β: 116.445 ± 0.001°
• γ: 90°
• Cell volume: 1728.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes