Information card for entry 2216016

Structure parameters

• Chemical name: (Benzoyl)[2-(cyanoimino)-1,3-thiazolidin-2-yl]methyl acetate
• Formula: C14 H13 N3 O3 S
• Calculated formula: C14 H13 N3 O3 S
• SMILES: S1C(N(C(C(=O)c2ccccc2)OC(=O)C)CC1)=NC#N
• Title of publication: (Benzoyl)[2-(cyanoimino)-1,3-thiazolidin-2-yl]methyl acetate
• Authors of publication: Dai, Hong; Zhang, Xin; Liu, Jian-Bing; Yu, Hai-Bo; Fang, Jian-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4211 - o4211
• a: 8.4679 ± 0.0019 Å
• b: 8.713 ± 0.002 Å
• c: 20.147 ± 0.005 Å
• α: 90°
• β: 91.565 ± 0.004°
• γ: 90°
• Cell volume: 1485.9 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0715
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes