Information card for entry 7150446

Structure parameters

• Common name: jrc2573n
• Formula: C18 H17 Cl F2 O3 S
• Calculated formula: C18 H17 Cl F2 O3 S
• SMILES: c1cc(ccc1S(=O)(=O)C1(c2c(ccc(c2)F)F)CCC(CC1)O)Cl
• Title of publication: The conformational bias of aryl, arylsulfonyl geminally substituted tertiary carbon centers: applications in substrate-based stereocontrol.
• Authors of publication: Scott, Jeremy P.; Mullens, Peter R.; Brewer, Sarah E.; Brands, Karel M. J.; Chilenski, Jennifer R.; Davies, Antony J.; Gibb, Andrew D.; Lieberman, David R.; Oliver, Steven F.; Dolling, Ulf-H
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 1806 - 1810
• a: 6.9274 ± 0.0005 Å
• b: 8.4158 ± 0.0006 Å
• c: 29.301 ± 0.002 Å
• α: 90°
• β: 92.743 ± 0.001°
• γ: 90°
• Cell volume: 1706.3 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.0472
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1054
• 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