Information card for entry 1512255

Structure parameters

• Formula: C12 H14 Cl N3 O S
• Calculated formula: C12 H14 Cl N3 O S
• SMILES: s1nc(nc1Nc1cc(Cl)c(cc1)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: 7.515 ± 0.003 Å
• b: 12.07 ± 0.005 Å
• c: 15.831 ± 0.007 Å
• α: 70.379 ± 0.007°
• β: 78.224 ± 0.007°
• γ: 74.463 ± 0.007°
• Cell volume: 1292.8 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No