Information card for entry 2207806

Structure parameters

• Chemical name: 2-Amino-4-(3-methyl-3-p-xylylcyclobutyl)-1,3-thiazole
• Formula: C16 H20 N2 S
• Calculated formula: C16 H20 N2 S
• SMILES: s1c(nc(c1)C1CC(C1)(C)c1c(ccc(c1)C)C)N
• Title of publication: 2-Amino-4-(3-methyl-3-<i>p</i>-xylylcyclobutyl)-1,3-thiazole
• Authors of publication: Nezihe Çalıs̨kan; Cemile Daĝ; Mustafa Serkan Soylu; Alaaddin Cukurovali; Nurettin Aykut Koksal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o174 - o176
• a: 20.7083 ± 0.0011 Å
• b: 20.7083 ± 0.0011 Å
• c: 18.2954 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6794.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes