Information card for entry 2016067

Structure parameters

• Chemical name: rac-2-isopropyl-3-(2-nitrobenzyl)-1,3-thiazolidin-4-one
• Formula: C13 H16 N2 O3 S
• Calculated formula: C13 H16 N2 O3 S
• SMILES: S1[C@H](C(C)C)N(Cc2c(N(=O)=O)cccc2)C(=O)C1
• Title of publication: Racemic 2-isopropyl-3-(2-nitrobenzyl)-1,3-thiazolidin-4-one crystallizes in the space group <i>P</i>2~1~2~1~2~1~ with <i>Z</i>' = 2: two different interpenetrating three-dimensional frameworks formed by C—H···O hydrogen bonds
• Authors of publication: Cunico, Wilson; Gomes, Claudia 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: 7
• Pages of publication: o411 - o414
• a: 11.7604 ± 0.0004 Å
• b: 14.9847 ± 0.0007 Å
• c: 15.1844 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2675.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes