Information card for entry 2205570

Structure parameters

• Chemical name: 6-tert-Butyl-4-isopropylideneamino-3-methylsulfanyl-1,2,4-triazin-5(4H)-one
• Formula: C11 H18 N4 O S
• Calculated formula: C11 H18 N4 O S
• SMILES: S(c1n(N=C(C)C)c(=O)c(nn1)C(C)(C)C)C
• Title of publication: 6-<i>tert</i>-Butyl-4-isopropylideneamino-3-methylsulfanyl-1,2,4-triazin-5(4<i>H</i>)-one
• Authors of publication: Chopra, Deepak; Mohan, T. P.; Rao, K.S.; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1112 - o1114
• a: 9.797 ± 0.002 Å
• b: 10.29 ± 0.003 Å
• c: 13.856 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1396.8 ± 0.6 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes