Crystallography Open Database

Information card for entry 1529356

Preview

Coordinates	1529356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 O4 Se
Calculated formula	C14 H16 O4 Se
SMILES	[Se]12(OC(=O)C3=C1CCCC3)OC(=O)C1=C2CCCC1
Title of publication	Synthesis, Structure and Antioxidant Activity of Cyclohexene-Fused Selenuranes and Related Derivatives.
Authors of publication	Prasad, Poonam Rajesh; Singh, Harkesh B.; Butcher, Ray J.
Journal of publication	Molecules (Basel, Switzerland)
Year of publication	2015
Journal volume	20
Journal issue	7
Pages of publication	12670 - 12685
a	15.034 ± 0.0013 Å
b	8.5925 ± 0.0007 Å
c	10.4102 ± 0.0008 Å
α	90°
β	112.358 ± 0.004°
γ	90°
Cell volume	1243.69 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0269
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.0609
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
215051 (current)	2019-05-13	cif/1 Fixing Z values and formulae	1529356.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1529356.cif
152925	2015-08-05	cif/ Adding structures of 1529356 via cif-deposit CGI script.	1529356.cif