Information card for entry 2206040

Structure parameters

• Chemical name: 4-Allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2,4-dihydro-3H-1,2,4- triazole-3-thione
• Formula: C15 H19 N5 O S
• Calculated formula: C15 H19 N5 O S
• SMILES: S=C1N(N=C(N1CC=C)c1ccncc1)CN1CCOCC1
• Title of publication: 4-Allyl-2-(morpholin-4-ylmethyl)-5-(pyridin-4-yl)-2,4-dihydro-3<i>H</i>-1,2,4-triazole-3-thione
• Authors of publication: Dinçer, Muharrem; Özdemir, Namık; Dege, Necmi; Çetin, Ahmet; Cansız, Ahmet; Şekerci, Memet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1953 - o1955
• a: 8.9387 ± 0.0007 Å
• b: 9.1043 ± 0.0007 Å
• c: 10.6069 ± 0.0008 Å
• α: 88.509 ± 0.006°
• β: 85.498 ± 0.006°
• γ: 80.661 ± 0.006°
• Cell volume: 849.05 ± 0.11 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes