Information card for entry 1501662

Structure parameters

• Common name: 15
• Formula: C18 H18 N4 O4 S
• Calculated formula: C18 H18 N4 O4 S
• SMILES: S=C(N/N=C\1c2ccccc2NC1=O)Nc1cc(OC)c(OC)c(OC)c1
• Title of publication: Synthesis and structure-activity evaluation of isatin-β-thiosemicarbazones with improved selective activity toward multidrug-resistant cells expressing P-glycoprotein.
• Authors of publication: Hall, Matthew D.; Brimacombe, Kyle R.; Varonka, Matthew S.; Pluchino, Kristen M.; Monda, Julie K.; Li, Jiayang; Walsh, Martin J.; Boxer, Matthew B.; Warren, Timothy H.; Fales, Henry M.; Gottesman, Michael M.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2011
• Journal volume: 54
• Journal issue: 16
• Pages of publication: 5878 - 5889
• a: 13.6739 ± 0.0008 Å
• b: 17.3161 ± 0.0011 Å
• c: 14.9225 ± 0.0009 Å
• α: 90°
• β: 98.051 ± 0.001°
• γ: 90°
• Cell volume: 3498.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No