Information card for entry 2209831

Structure parameters

• Chemical name: 2,6-Dimethylmorpholin-4-yl 3,5-dimethyl-1H-pyrazole thioketone
• Formula: C12 H19 N3 O S
• Calculated formula: C12 H19 N3 O S
• Title of publication: 2,6-Dimethylmorpholin-4-yl 3,5-dimethyl-1<i>H</i>-pyrazole thioketone
• Authors of publication: Gerimário F. de Sousa; Inês S. Resck; Lariucci, Carlito; Sabino, Jose R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3366 - o3368
• a: 5.242 ± 0.002 Å
• b: 11.209 ± 0.002 Å
• c: 12.082 ± 0.002 Å
• α: 83.3 ± 0.02°
• β: 80.62 ± 0.02°
• γ: 83.66 ± 0.02°
• Cell volume: 692.6 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 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: 0.099
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.23
• Weighted residual factors for all reflections included in the refinement: 0.248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes