Crystallography Open Database

Information card for entry 7153260

Preview

Coordinates	7153260.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H7 N O4 Se
Calculated formula	C7 H7 N O4 Se
SMILES	[Se](=O)(O)c1cc(c(O)cc1)C(=O)N
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	4.9234 ± 0.0002 Å
b	9.5712 ± 0.0002 Å
c	17.319 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	816.12 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0239
Residual factor for significantly intense reflections	0.0195
Weighted residual factors for significantly intense reflections	0.0348
Weighted residual factors for all reflections included in the refinement	0.0351
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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
180318 (current)	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.	7153260.cif
92574	2014-01-12	cif/ Adding structures of 7153260, 7153261, 7153262 via cif-deposit CGI script.	7153260.cif