Information card for entry 2240615

Structure parameters

• Chemical name: 2-Amino-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium 3-chlorobenzoate
• Formula: C12 H15 Cl N2 O2 S
• Calculated formula: C12 H15 Cl N2 O2 S
• SMILES: Clc1cccc(c1)C(=O)[O-].S1C(=[N+](CC1)CC)N
• Title of publication: Crystal structure of 2-amino-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium 3-chlorobenzoate
• Authors of publication: Hizam, Sara Maira M.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: o378
• a: 7.3376 ± 0.0007 Å
• b: 8.7987 ± 0.0009 Å
• c: 11.7068 ± 0.0011 Å
• α: 70.728 ± 0.003°
• β: 80.269 ± 0.003°
• γ: 71.531 ± 0.003°
• Cell volume: 674.95 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1289
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes