Information card for entry 4029226

Structure parameters

• Formula: C23 H21 Cl F N O2 S
• Calculated formula: C23 H21 Cl F N O2 S
• SMILES: c1cc(ccc1[C@@H]([C@H](C(=C)F)c1ccccc1)NS(=O)(=O)c1ccc(cc1)C)Cl.c1cc(ccc1[C@H]([C@@H](C(=C)F)c1ccccc1)NS(=O)(=O)c1ccc(cc1)C)Cl
• Title of publication: Indium-promoted diastereoselective addition of fluorinated haloallylic derivatives to imines.
• Authors of publication: Lemonnier, Gérald; Hijfte, Nathalie Van; Poisson, Thomas; Couve-Bonnaire, Samuel; Pannecoucke, Xavier
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 7
• Pages of publication: 2916 - 2925
• a: 11.2581 ± 0.0013 Å
• b: 22.546 ± 0.003 Å
• c: 34.795 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8831.8 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.1989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No