Crystallography Open Database

Information card for entry 4113958

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Structure parameters

Formula	C13 H14 Cl N O2 S2
Calculated formula	C13 H14 Cl N O2 S2
SMILES	S=C1SCCN1C(=O)[C@@H]([C@H](c1ccc(Cl)cc1)O)C
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	7.685 ± 0.001 Å
b	8.4184 ± 0.0011 Å
c	11.5718 ± 0.0015 Å
α	90°
β	91.589 ± 0.002°
γ	90°
Cell volume	748.35 ± 0.17 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 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	0.041
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	4113958.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.	4113958.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113958.cif
67234	2012-09-20	cif/ Adding structures of 4113958 via cif-deposit CGI script.	4113958.cif