Crystallography Open Database

Information card for entry 1551774

Preview

Coordinates	1551774.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-[2-(4-Acetoxy-3-methoxyphenyl)-ethyl]-benzothiazole
Formula	C18 H15 N O3 S
Calculated formula	C18 H16 N O3 S
SMILES	c1(c(cc(cc1)/C=C/c1nc2c(cccc2)s1)OC)OC(=O)C
Title of publication	Crystal Structure of an Unexpected Derivative of Curcumin: 2-[2-(4-Acetoxy-3-methoxyphenyl)ethyl]benzothiazole
Authors of publication	CONCEPCIÓN LOZADA, M.; ENRÍQUEZ, Raúl G.; ORTÍZ, Benjamin; GNECCO, Dino; SORIANO-GARCÍA, Manuel
Journal of publication	X-ray Structure Analysis Online
Year of publication	2009
Journal volume	25
Pages of publication	97
a	7.182 ± 0.001 Å
b	11.1 ± 0.001 Å
c	20.644 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1645.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2662
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.0553
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	0.94
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
216386 (current)	2019-06-20	cif/ Adding structures of 1551774 via cif-deposit CGI script.	1551774.cif