Information card for entry 8105407

Structure parameters

• Formula: C38 H38 N8 O3 S2
• Calculated formula: C38 H38 N8 O3 S2
• Title of publication: Synthesis and crystal structure of ((6R,7S)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)(phenyl)methanone hemihydrate, 2(C19H18N4OS) ⋅ H2O
• Authors of publication: Ding, Qichun; Yang, Ruya; Yao, Peipao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 5
• Pages of publication: 1157 - 1159
• a: 10.1773 ± 0.0012 Å
• b: 12.9096 ± 0.0015 Å
• c: 15.195 ± 0.0018 Å
• α: 97.579 ± 0.001°
• β: 97.967 ± 0.001°
• γ: 109.835 ± 0.001°
• Cell volume: 1825.2 ± 0.4 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0758
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No