Crystallography Open Database

Information card for entry 1519205

1519204 << 1519205 >> 1519206

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Coordinates	1519205.cif
External links	PubChem

Structure parameters

Formula	C14 H21 N3 O3 S
Calculated formula	C14 H21 N3 O3 S
SMILES	S=C(NCC)Nc1ncccc1OCC(=O)OC(C)(C)C
Title of publication	t-Butyl-2-(2-(ethoxycarbothioylamino)-3-pyridyloxy)acetate
Authors of publication	Rossi, S.; Kilburn, J. D.; Hursthouse, Michael B.; Douheret, D.; Coles, Simon J.
Journal of publication	Crystal Structure Report Archive
Year of publication	1999
Pages of publication	106
a	10.661 ± 0.002 Å
b	11.852 ± 0.002 Å
c	13.501 ± 0.003 Å
α	76.85 ± 0.03°
β	81.35 ± 0.03°
γ	72.12 ± 0.03°
Cell volume	1575 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0681
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1532
Weighted residual factors for all reflections included in the refinement	0.1652
Goodness-of-fit parameter for all reflections included in the refinement	1.192
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519205.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519205.cif
135522	2015-05-05	cif/ Adding structures of 1519205 via cif-deposit CGI script.	1519205.cif