Information card for entry 8100574

Structure parameters

• Formula: C16 H20 N5 O0.5 S2
• Calculated formula: C16 H20 N5 O0.5 S2
• SMILES: s1c(nc(c1c1nnc(SC)n1c1ccc(cc1)N(C)C)C)C.O
• Title of publication: Crystal structure of N-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-5-(methylsulfanyl)- 4H-1,2,4-triazol-4-yl]phenyl-N,N-dimethylamine hydrate, C~16~H~19~N~5~S~2~ · 0.5H~2~O
• Authors of publication: Ramazani, Ali; Morsali, Ali; Fahimeh, Jamali; Gouranlou, Farideh; Jalilian, Amir Reza
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2002
• Journal volume: 217
• Journal issue: 1
• Pages of publication: 74 - 76
• a: 8.4026 ± 0.0009 Å
• b: 27.386 ± 0.003 Å
• c: 15.0107 ± 0.0017 Å
• α: 90°
• β: 93.055 ± 0.003°
• γ: 90°
• Cell volume: 3449.3 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No