Crystallography Open Database

Information card for entry 7153262

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Structure parameters

Formula	C8 H8 O5 Se
Calculated formula	C8 H8 O5 Se
SMILES	[Se](=O)(OC)c1cc(c(O)cc1)C(=O)O
Title of publication	5-Selenization of salicylic acid derivatives yielded isoform-specific 5-lipoxygenase inhibitors.
Authors of publication	Yu, Sun-Chol; Kuhn, Hartmut; Daniliuc, Constantin-Gabriel; Ivanov, Igor; Jones, Peter G.; du Mont, Wolf-Walther
Journal of publication	Organic & biomolecular chemistry
Year of publication	2010
Journal volume	8
Journal issue	4
Pages of publication	828 - 834
a	5.161 ± 0.0002 Å
b	17.4964 ± 0.0008 Å
c	10.2112 ± 0.0006 Å
α	90°
β	90.578 ± 0.004°
γ	90°
Cell volume	922.01 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.025
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.062
Weighted residual factors for all reflections included in the refinement	0.0621
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7153262.cif
180318	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/32.	7153262.cif
92574	2014-01-12	cif/ Adding structures of 7153260, 7153261, 7153262 via cif-deposit CGI script.	7153262.cif