Crystallography Open Database

Information card for entry 7225902

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Structure parameters

Formula	C17 H16 N2 O3 S
Calculated formula	C17 H16 N2 O3 S
SMILES	S=C(NC(=O)c1ccccc1)N[C@@H](C(=O)O)Cc1ccccc1
Title of publication	Ru(II)-p-cymene complexes containing ester of chiral D/L-phenylalanine derived aroylthiourea ligands for enantioselective reduction of pro-chiral ketones
Authors of publication	Mary Sheeba, Mani; Muthu Tamizh, M.; Babu, S. Ganesh; Bhuvanesh, Nattamai; Karvembu, R.
Journal of publication	RSC Adv.
Year of publication	2016
a	11.9242 ± 0.0006 Å
b	26.5717 ± 0.0013 Å
c	5.0373 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1596.05 ± 0.15 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0751
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225902.cif
184388	2016-07-12	cif/ Adding structures of 7225900, 7225901, 7225902 via cif-deposit CGI script.	7225902.cif