Information card for entry 2235090

Structure parameters

• Chemical name: 3-{2-[(1,3-Benzothiazol-2-yl)sulfanylmethyl]phenyl}-4-methoxy- 5,5-dimethylfuran-2(5<i>H</i>)-one
• Formula: C21 H19 N O3 S2
• Calculated formula: C21 H19 N O3 S2
• SMILES: c12ccccc1nc(s2)SCc1c(cccc1)C1=C(C(C)(C)OC1=O)OC
• Title of publication: 3-{2-[(1,3-Benzothiazol-2-yl)sulfanylmethyl]phenyl}-4-methoxy-5,5-dimethylfuran-2(5<i>H</i>)-one
• Authors of publication: Duan, Anna; Yang, Haikui; Zhao, Peiliang; You, Wenwei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1854
• a: 10.4702 ± 0.0009 Å
• b: 10.4851 ± 0.0009 Å
• c: 10.5169 ± 0.0009 Å
• α: 117.567 ± 0.001°
• β: 100.398 ± 0.001°
• γ: 95.257 ± 0.001°
• Cell volume: 986.15 ± 0.15 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.065
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes