Information card for entry 2004873

Structure parameters

• Formula: C22 H22 N4 O S
• Calculated formula: C22 H22 N4 O S
• SMILES: CSC1=Nc2onc(c2C(=NN1C)c1ccccc1)c1c(C)cc(cc1C)C
• Title of publication: 3-Mésityl-6-méthyl-7-méthylthio-4-phényl-6<i>H</i>-isoxazolo[5,4-<i>e</i>][1,2,4]triazépine
• Authors of publication: Toledano, P.; Ait Itto, M. Y.; Hasnaoui, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 1230 - 1232
• a: 8.786 ± 0.002 Å
• b: 9.382 ± 0.002 Å
• c: 12.703 ± 0.003 Å
• α: 94.89 ± 0.02°
• β: 103.18 ± 0.02°
• γ: 93.4 ± 0.02°
• Cell volume: 1012.5 ± 0.4 ų
• Cell temperature: 293 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 significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.0568
• Goodness-of-fit parameter for significantly intense reflections: 4.47
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No