Information card for entry 2217745

Structure parameters

• Chemical name: 4-(5-tert-Butyl-1,3-dithian-2-yl)-5-chloro-2-phenyl-1,3-oxazole ?
• Formula: C17 H20 Cl N O S2
• Calculated formula: C17 H20 Cl N O S2
• SMILES: S1C(SCC(C1)C(C)(C)C)c1nc(oc1Cl)c1ccccc1
• Title of publication: 4-(5-<i>tert</i>-Butyl-1,3-dithian-2-yl)-5-chloro-2-phenyl-1,3-oxazole
• Authors of publication: Cui, Yongliang; Liu, Lei; Liu, Ming; Duan, Yousheng; Liu, Shangzhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o543
• a: 7.4543 ± 0.0015 Å
• b: 26.222 ± 0.005 Å
• c: 9.4772 ± 0.0019 Å
• α: 90°
• β: 104.59 ± 0.03°
• γ: 90°
• Cell volume: 1792.7 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0578
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes