Information card for entry 1512258

Structure parameters

• Formula: C12 H14 Cl N3 O S
• Calculated formula: C12 H14 Cl N3 O S
• SMILES: Clc1cc(Nc2snc(n2)CC(O)C)c(cc1)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: 9.4374 ± 0.0003 Å
• b: 13.0463 ± 0.0004 Å
• c: 22.2127 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2734.9 ± 0.14 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• 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: 0.0548
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No