Crystallography Open Database

Information card for entry 1519457

1519456 << 1519457 >> 1519458

Preview

Coordinates	1519457.cif

Structure parameters

Formula	C18 H15 N O2 S
Calculated formula	C18 H15 N O2 S
SMILES	S1/C(=C\C(=O)C)N(c2ccccc2)C(=O)C1c1ccccc1
Title of publication	2-(Acetylmethylene)-3,5-diphenyl-1,3-thiazolidin-4-one
Authors of publication	Palacios, J. C.; Lopez, I.; Jimenez, J. L.; Cintas, P.; Diaz, J.; Avalos, M.; Babiano, R.; Hursthouse, Michael B.; Light, Mark E.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	49
a	5.4079 ± 0.0009 Å
b	16.685 ± 0.003 Å
c	16.587 ± 0.003 Å
α	90°
β	89.04°
γ	90°
Cell volume	1496.4 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1122
Residual factor for significantly intense reflections	0.0824
Weighted residual factors for significantly intense reflections	0.2176
Weighted residual factors for all reflections included in the refinement	0.2481
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519457.cif
136013	2015-05-11	cif/ Adding structures of 1519457 via cif-deposit CGI script.	1519457.cif