Information card for entry 1512256

Structure parameters

• Formula: C12 H15 N3 O S
• Calculated formula: C12 H15 N3 O S
• SMILES: s1nc(nc1Nc1cccc(c1)C)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: 8.6335 ± 0.0002 Å
• b: 14.1307 ± 0.0003 Å
• c: 21.2871 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2596.97 ± 0.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0748
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No