Information card for entry 2231861

Structure parameters

• Chemical name: 2-Imino-3-(2-nitrophenyl)-1,3-thiazolidin-4-one
• Formula: C9 H7 N3 O3 S
• Calculated formula: C9 H7 N3 O3 S
• SMILES: C1(SCC(=O)N1c1c(cccc1)N(=O)=O)=N
• Title of publication: 2-Imino-3-(2-nitrophenyl)-1,3-thiazolidin-4-one
• Authors of publication: Zia-ur-Rehman, Muhammad; Elsegood, Mark R. J.; Arshad, Muhammad Nadeem; Asiri, Abdullah M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2564
• a: 7.3036 ± 0.0005 Å
• b: 16.4409 ± 0.001 Å
• c: 8.2455 ± 0.0005 Å
• α: 90°
• β: 102.132 ± 0.0009°
• γ: 90°
• Cell volume: 967.99 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0362
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes