Crystallography Open Database

Information card for entry 4112297

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Structure parameters

Formula	C16 H20 N2 O3 Se
Calculated formula	C16 H20 N2 O3 Se
SMILES	[Se]1N(C(=O)c2c1c(C1=NC(C)(C)CO1)ccc2)C(C)(CO)C
Title of publication	Biomimetic Studies on Anti-Thyroid Drugs and Thyroid Hormone Synthesis
Authors of publication	Gouriprasanna Roy; Munirathinam Nethaji; G. Mugesh
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	2712 - 2713
a	9.486 ± 0.006 Å
b	9.965 ± 0.006 Å
c	10.953 ± 0.006 Å
α	91.403 ± 0.009°
β	111.942 ± 0.008°
γ	118.051 ± 0.008°
Cell volume	821.8 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0297
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0693
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4112297.cif
178893	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/22.	4112297.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112297.cif
64668	2012-08-22	cif/ Adding structures of 4112297 via cif-deposit CGI script.	4112297.cif