Crystallography Open Database

Information card for entry 1519820

1519819 << 1519820 >> 1519821

Preview

Coordinates	1519820.cif

Structure parameters

Formula	C14 H11 Br O4
Calculated formula	C14 H11 Br O4
SMILES	C1(=C(C(=O)c2c(C1=O)cccc2)CC(=O)OCC)Br
Title of publication	ethyl(3-bromo-1,4-dioxo-1,4-dihydronaphthalen-2-yl)acetate
Authors of publication	Jones, Ray; Stephenson, Richard; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	322
a	19.6704 ± 0.0007 Å
b	4.7195 ± 0.0002 Å
c	14.9893 ± 0.0005 Å
α	90°
β	112.153 ± 0.002°
γ	90°
Cell volume	1288.8 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0625
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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
176428 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary.	1519820.cif
137122	2015-05-21	cif/ Adding structures of 1519820 via cif-deposit CGI script.	1519820.cif