Crystallography Open Database

Information card for entry 4113955

Preview

Coordinates	4113955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H34 F6 N2 Ni O10 S2
Calculated formula	C19 H30 F6 N2 Ni O10 S2
SMILES	[Ni]1(OS(=O)(=O)C(F)(F)F)([OH2])([OH2])[N]2[C@@H](C(C)(C)C)COC=2C(C2OC[C@@H]([N]1=2)C(C)(C)C)(C)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Ni(II) Bis(oxazoline)-Catalyzed Enantioselective Syn Aldol Reactions of N-Propionylthiazolidinethiones in the Presence of Silyl Triflates
Authors of publication	David A. Evans; C. Wade Downey; Jed L. Hubbs
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	8706 - 8707
a	9.5295 ± 0.0009 Å
b	12.2497 ± 0.0012 Å
c	25.703 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3000.4 ± 0.5 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 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	0.0801
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1499
Weighted residual factors for all reflections included in the refinement	0.1556
Goodness-of-fit parameter for all reflections included in the refinement	1.169
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
178910 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/39.	4113955.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113955.cif
67231	2012-09-20	cif/ Adding structures of 4113955 via cif-deposit CGI script.	4113955.cif