Crystallography Open Database

Information card for entry 7226043

Preview

Coordinates	7226043.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
184666 (current)	2016-07-26	cif/ Adding structures of 7226040, 7226041, 7226042, 7226043 via cif-deposit CGI script.	7226043.cif