Information card for entry 2015800

Structure parameters

• Chemical name: 3-(2-nitrobenzyl)-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
• Formula: C16 H13 N3 O5 S
• Calculated formula: C16 H13 N3 O5 S
• SMILES: S1C(c2c(N(=O)=O)cccc2)N(Cc2c(N(=O)=O)cccc2)C(=O)C1
• Title of publication: Five symmetrically substituted 2-aryl-3-benzyl-1,3-thiazolidin-4-ones: supramolecular structures in zero, one and two dimensions
• Authors of publication: Cunico, Wilson; Capri, Liliane R.; Gomez, C. R. B.; Wardell, Solange M. S. V.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o102 - o107
• a: 22.3 ± 0.0004 Å
• b: 9.9352 ± 0.0003 Å
• c: 14.6945 ± 0.0004 Å
• α: 90°
• β: 96.435 ± 0.002°
• γ: 90°
• Cell volume: 3235.13 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes