Information card for entry 2242865

Structure parameters

• Chemical name: 2-Oxo-1,3-thiazolidin-4-iminium chloride
• Formula: C3 H5 Cl N2 O S
• Calculated formula: C3 H5 Cl N2 O S
• SMILES: S1C(N)=[NH+]C(=O)C1.[Cl-]
• Title of publication: Redetermination of the crystal structure of 2-oxo-1,3-thiazolidin-4-iminium chloride
• Authors of publication: Muthukumar, Manickam; Karthikeyan, Ammasai; Poovarasan, Madehswaran; Ruckmani, Vadivel; Rajaram, Dhanakotti; Jegan Jeniferc, Simson; Abdul Razak, Ibrahim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 4
• Pages of publication: 443 - 446
• a: 7.5106 ± 0.0011 Å
• b: 9.314 ± 0.0013 Å
• c: 17.343 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1213.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0328
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes