Information card for entry 7226043

Structure parameters

• Chemical name: (S)-N,N-bis((fluorodimethylsilyl)methyl)-1-(methylsulfonyl)pyrrolidine-2-carboxamide
• Formula: C12 H26 F2 N2 O3 S Si2
• Calculated formula: C12 H26 F2 N2 O3 S Si2
• SMILES: S(=O)(=O)(N1[C@H](C2=[O][Si](F)(C)(C)CN2C[Si](F)(C)C)CCC1)C
• Title of publication: N, N-bis-(dimethylfluorosilylmethyl)amides of N-organosulfonylproline and sarcosine: synthesis, structure, stereodynamic behaviour and in silico studies
• Authors of publication: Nikolin, Alexey Aleksandrovich; Kramarova, Eugenia; Shipov, Aleksander; Baukov, Yuri; Negrebetsky, Vadim V.; Dmitry, Arkhipov E.; Korlyukov, Aleksander; Lagunin, Alexey; Bylikin, Sergey; Bassindale, Alan R.; Taylor, P. G.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 13.0441 ± 0.0009 Å
• b: 15.9282 ± 0.0011 Å
• c: 18.298 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3801.8 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No