Information card for entry 1573685

Structure parameters

• Chemical name: Methyl 2-amino-4-(morpholin-4-yl)benzo[<i>d</i>]thiazole-6-carboxylate tetartohydrate
• Formula: C13 H15.5 N3 O3.25 S
• Calculated formula: C13 H15.5 N3 O3.25 S
• SMILES: COC(=O)c1cc(c2c(c1)sc(N)n2)N1CCOCC1.O
• Authors of publication: Uran, Erik; Cotman, Andrej Emanuel; Lozinšek, Matic
• Journal of publication: IUCrData
• Year of publication: 2025
• Journal volume: 10
• Journal issue: 1
• Pages of publication: x241249
• a: 12.47742 ± 0.00016 Å
• b: 15.1037 ± 0.0002 Å
• c: 15.7031 ± 0.0002 Å
• α: 75.3037 ± 0.0014°
• β: 72.5571 ± 0.0013°
• γ: 71.7565 ± 0.0013°
• Cell volume: 2639.28 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0325
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No