Crystallography Open Database

Information card for entry 1557754

Preview

Coordinates	1557754.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(S)-3-(2'-HYDROXY-2'-PHENYLETHYL)-2-THIAZOLIDINIMINIUM (2R,3R)-O,O'-DIBENZOYL HYDROGEN TARTRATE)
Formula	C30 H32 N2 O10 S
Calculated formula	C30 N2 O10 S
SMILES	S1C(=[NH2+])N(CC1)C[C@@H](O)c1ccccc1.O([C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C(=O)O)C(=O)c1ccccc1.OC
Title of publication	The Optical Resolution of 3-(2'-Hydroxy-2'-phenylethyl)-2-thiazolidinimine and the Crystal Structure of the (2R,3R)-O,O'-Dibenzoyl Hydrogen Tartrate Salt of the (S)-(+)-Enantiomer
Authors of publication	Marthi, Katalin; Larsen, Sine; Acs, Maria; Balint, Jozsef; Fogassy, Elemer
Journal of publication	Acta Chemica Scandinavica
Year of publication	1995
Journal volume	49
Pages of publication	20 - 27
a	7.5831 ± 0.0009 Å
b	12.5698 ± 0.0014 Å
c	15.835 ± 0.002 Å
α	90°
β	101.98 ± 0.009°
γ	90°
Cell volume	1476.5 ± 0.3 Å³
Ambient diffraction temperature	122 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 significantly intense reflections	0.0255
Weighted residual factors for all reflections included in the refinement	0.071
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250500 (current)	2020-04-08	cif/ Adding structures of 1557754 via cif-deposit CGI script.	1557754.cif