Information card for entry 4518166

Structure parameters

• Formula: C9 H15 N3 O6 S
• Calculated formula: C9 H15 N3 O6 S
• SMILES: S1CC(n2c(=O)cc(C(=O)[O-])cc12)C(=O)[O-].[NH4+].[NH4+].O
• Title of publication: Crystal Growth, Single Crystal Structure, and Biological Activity of Thiazolo-Pyridine Dicarboxylic Acid Derivatives
• Authors of publication: Yahia, Hamdi Ben; Sabri, Souhir; Essehli, Rachid; Kasak, Peter; Drogosz-Stachowicz, Joanna; Janecka, Anna; El Bali, Brahim
• Journal of publication: ACS Omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 43
• Pages of publication: 27756 - 27765
• a: 5.6564 ± 0.0003 Å
• b: 10.7717 ± 0.0006 Å
• c: 11.2333 ± 0.0006 Å
• α: 67.751 ± 0.002°
• β: 80.44 ± 0.002°
• γ: 83.967 ± 0.002°
• Cell volume: 624.01 ± 0.06 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for significantly intense reflections: 1.2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No