Information card for entry 2018597

Structure parameters

• Chemical name: 2,4-Dimethyl-1,3-thiazole-5-carboxylic acid
• Formula: C6 H7 N O2 S
• Calculated formula: C6 H7 N O2 S
• SMILES: s1c(c(nc1C)C)C(=O)O
• Title of publication: 2,4-Dimethyl-1,3-thiazole-5-carboxylic acid: an X-ray structural study at 100K and Hirshfeld surface analysis
• Authors of publication: Hazra, Dipak K.; Mukherjee, Monika; Helliwell, Madeleine; Mukherjee, Alok K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o452 - o455
• a: 4.812 ± 0.0003 Å
• b: 14.3729 ± 0.0007 Å
• c: 9.9178 ± 0.0005 Å
• α: 90°
• β: 94.037 ± 0.002°
• γ: 90°
• Cell volume: 684.24 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes