Information card for entry 7231433

Structure parameters

• Formula: C17 H18 O4 S
• Calculated formula: C17 H18 O4 S
• Title of publication: Identification of 4-isopropyl–thiotropolone as a novel anti-microbial: regioselective synthesis, NMR characterization, and biological evaluation
• Authors of publication: Elagawany, Mohamed; Hegazy, Lamees; Cao, Feng; Donlin, Maureen J.; Rath, Nigam; Tavis, John; Elgendy, Bahaa
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 52
• Pages of publication: 29967
• a: 5.6186 ± 0.0002 Å
• b: 28.314 ± 0.0012 Å
• c: 9.5145 ± 0.0004 Å
• α: 90°
• β: 92.382 ± 0.003°
• γ: 90°
• Cell volume: 1512.31 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0584
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No