Crystallography Open Database

Information card for entry 7226041

Preview

Coordinates	7226041.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-(1-(methylsulfonyl)pyrrolidin-2-yl)(2,2,6,6-tetramethyl-1,4,2,6-oxazadisilinan-4-yl)methanone
Formula	C12 H26 N2 O4 S Si2
Calculated formula	C12 H26 N2 O4 S Si2
SMILES	S(=O)(=O)(N1[C@H](C(=O)N2C[Si](O[Si](C)(C)C2)(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	7.436 ± 0.004 Å
b	9.474 ± 0.006 Å
c	14.125 ± 0.009 Å
α	90°
β	104.082 ± 0.009°
γ	90°
Cell volume	965.2 ± 1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1105
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1441
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	7226041.cif