Information card for entry 1575833

Structure parameters

• Formula: C10 H12 O2 S
• Calculated formula: C10 H12 O2 S
• Title of publication: Design, modular synthesis and screening of 58 shape-diverse 3-D fragments.
• Authors of publication: Downes, Thomas D.; Jones, S. Paul; Firth, James D.; Darby, John F.; Gilio, Amelia K.; Klein, Hanna F.; Wang, Xinyu; Blakemore, David C.; De Fusco, Claudia; Roughley, Stephen D.; Vidler, Lewis R.; Whatton, Maria Ann; Woolford, Alison J.-A.; Wrigley, Gail L.; Hubbard, Roderick E.; Wu, Liang; Davies, Gideon J.; O'Brien, Peter
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 42
• Pages of publication: 20030 - 20041
• a: 5.3862 ± 0.0002 Å
• b: 6.801 ± 0.0003 Å
• c: 24.9772 ± 0.0013 Å
• α: 90°
• β: 91.998 ± 0.004°
• γ: 90°
• Cell volume: 914.4 ± 0.07 ų
• Cell temperature: 109.95 ± 0.1 K
• Ambient diffraction temperature: 109.95 ± 0.1 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: 0.0361
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No