Crystallography Open Database

Information card for entry 4113957

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Structure parameters

Formula	C17 H17 N O2 S2
Calculated formula	C17 H17 N O2 S2
SMILES	S=C1SCCN1C(=O)[C@H](C)[C@@H](O)c1c2c(ccc1)cccc2
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	9.046 ± 0.0013 Å
b	12.5033 ± 0.0018 Å
c	14.244 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1611.1 ± 0.4 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	0.0443
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4113957.cif
178910	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.	4113957.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113957.cif
67233	2012-09-20	cif/ Adding structures of 4113957 via cif-deposit CGI script.	4113957.cif