Information card for entry 7111719

Structure parameters

• Formula: C18 H19 Cl N2 O6 S
• Calculated formula: C18 H19 Cl N2 O6 S
• Title of publication: Catalytic enantioselective aldol additions of α-isothiocyanato imides to α-ketoesters
• Authors of publication: Vecchione, Matthew K.; Li, Le; Seidel, Daniel
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 25
• Pages of publication: 4604 - 4606
• a: 10.4991 ± 0.0004 Å
• b: 8.7802 ± 0.0003 Å
• c: 10.6271 ± 0.0004 Å
• α: 90°
• β: 95.889 ± 0.001°
• γ: 90°
• Cell volume: 974.48 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No