Information card for entry 2242705

Structure parameters

• Chemical name: 1-Cyclohexyl-2-(2-nitrophenyl)-1,3-thiazolidin-4-one
• Formula: C15 H18 N2 O3 S
• Calculated formula: C15 H18 N2 O3 S
• SMILES: S1C(N(C(=O)C1)C1CCCCC1)c1c(N(=O)=O)cccc1
• Title of publication: Crystal structures of two 1,3-thiazolidin-4-one derivatives featuring sulfide and sulfone functional groups
• Authors of publication: Yennawar, Hemant P.; Silverberg, Lee J.; Cannon, Kevin; Gandla, Deepa; Kondaveeti, Sandeep K.; Zdilla, Michael J.; Nuriye, Ahmed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• Pages of publication: 1695 - 1699
• a: 9.582 ± 0.013 Å
• b: 11.444 ± 0.015 Å
• c: 26.69 ± 0.04 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2927 ± 7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes