Information card for entry 1512254

Structure parameters

• Formula: C12 H15 N3 O2 S
• Calculated formula: C12 H15 N3 O2 S
• SMILES: COc1ccc(cc1)Nc1snc(n1)CC(O)C
• Title of publication: Novel 1,2,4-thiadiazole derivatives: crystal structure, conformational analysis, hydrogen bond networks, calculations, and thermodynamic characteristics of crystal lattices.
• Authors of publication: Surov, Artem O.; Bui, Cong Trinh; Proshin, Alexey N.; Roussel, Pascal; Idrissi, Abdenacer; Perlovich, German L.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 36
• Pages of publication: 10414 - 10429
• a: 11.299 ± 0.003 Å
• b: 7.254 ± 0.002 Å
• c: 15.444 ± 0.005 Å
• α: 90°
• β: 101.681 ± 0.005°
• γ: 90°
• Cell volume: 1239.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0516
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No