Crystallography Open Database

Information card for entry 1520729

1520728 << 1520729 >> 1520730

Preview

Coordinates	1520729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H31 N O3 S2
Calculated formula	C25 H31 N O3 S2
Title of publication	Stereoselective Alkylation of (S)-N-Acyl-4-isopropyl-1,3-thiazolidine-2-thiones Catalyzed by (Me3P)2NiCl2.
Authors of publication	Fernández-Valparís, Javier; Romo, Juan Manuel; Romea, Pedro; Urpí, Fèlix; Kowalski, Hubert; Font-Bardia, Mercè
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	14
Pages of publication	3540 - 3543
a	6.6067 ± 0.0003 Å
b	19.709 ± 0.001 Å
c	9.7407 ± 0.0005 Å
α	90°
β	109.22 ± 0.002°
γ	90°
Cell volume	1197.65 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.0762
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
154786 (current)	2015-09-06	cif/ Updating files of 1520729 Original log message: Adding full bibliography for 1520729.cif.	1520729.cif
139894	2015-07-02	cif/ Adding structures of 1520729 via cif-deposit CGI script.	1520729.cif