Information card for entry 1505035

Structure parameters

• Common name: Benzo[1,2-b;4,3-b']dithiophene-4,5-dione
• Chemical name: Benzo[1,2-b;4,3-b']dithiophene-4,5-dione
• Formula: C10 H4 O2 S2
• Calculated formula: C10 H4 O2 S2
• SMILES: s1c2c(c3c(scc3)C(=O)C2=O)cc1
• Title of publication: Planarity and constraint of the carbonyl groups in 1,2-diones are determinants for selective inhibition of human carboxylesterase 1.
• Authors of publication: Hyatt, Janice L.; Wadkins, Randy M.; Tsurkan, Lyudmila; Hicks, Latorya D.; Hatfield, M. Jason; Edwards, Carol C.; Ross, 2nd, Charles R; Cantalupo, Stephanie A.; Crundwell, Guy; Danks, Mary K.; Guy, R. Kip; Potter, Philip M.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2007
• Journal volume: 50
• Journal issue: 23
• Pages of publication: 5727 - 5734
• a: 8.96 ± 0.0002 Å
• b: 14.8156 ± 0.0003 Å
• c: 6.7569 ± 0.0002 Å
• α: 90°
• β: 102.962 ± 0.002°
• γ: 90°
• Cell volume: 874.11 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0686
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No