Information card for entry 2017450

Structure parameters

• Chemical name: 3-phenyl-6,7-dihydro-4<i>H</i>-1,3-thiazolo[2,3-<i>c</i>][1,2,4]triazin-4-one
• Formula: C11 H9 N3 O S
• Calculated formula: C11 H9 N3 O S
• SMILES: O=c1c(nnc2n1CCS2)c1ccccc1
• Title of publication: Two regioisomers of condensed thioheterocyclic triazine synthesized from 6-phenyl-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
• Authors of publication: Hori, Akiko; Ishida, Yasuhide; Kikuchi, Takahiro; Miyamoto, Kumiko; Sakaguchi, Hiroshi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o593 - o597
• a: 21.627 ± 0.003 Å
• b: 8.1222 ± 0.001 Å
• c: 11.8888 ± 0.0015 Å
• α: 90°
• β: 104.638 ± 0.002°
• γ: 90°
• Cell volume: 2020.6 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes