Crystallography Open Database

Information card for entry 4111861

Preview

Coordinates	4111861.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 N O3 S2
Calculated formula	C14 H17 N O3 S2
SMILES	S1C(=S)N(C(=O)[C@H](c2ccccc2)C(OC)OC)CC1
Title of publication	Ni(II) Tol-BINAP-Catalyzed Enantioselective Orthoester Alkylations of N-Acylthiazolidinethiones
Authors of publication	Evans, David A.; Thomson, Regan J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Journal issue	30
Pages of publication	10506 - 10507
a	7.5263 ± 0.0011 Å
b	12.0867 ± 0.0011 Å
c	16.312 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1483.9 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
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	0.0287
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0656
Weighted residual factors for all reflections included in the refinement	0.0659
Goodness-of-fit parameter for all reflections included in the refinement	1.189
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
219220 (current)	2019-10-09	cif/4/ Updated bibliographic information in entries 4100545, 4111861.	4111861.cif
178889	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 4/11/18.	4111861.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111861.cif
63473	2012-08-01	cif/ Adding structures of 4111861 via cif-deposit CGI script.	4111861.cif