Crystallography Open Database

Information card for entry 1501657

Preview

Coordinates	1501657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 N4 O2 S
Calculated formula	C16 H20 N4 O2 S
SMILES	s1nnc(C)c1C(=O)N(NC(=O)c1cccc(c1)C)C(C)(C)C
Title of publication	Synthesis and insecticidal activity of N-tert-butyl-N,N'-diacylhydrazines containing 1,2,3-thiadiazoles.
Authors of publication	Wang, Huan; Yang, Zhikun; Fan, Zhijin; Wu, Qingjun; Zhang, Youjun; Mi, Na; Wang, Shouxin; Zhang, Zhengcai; Song, Haibin; Liu, Feng
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2011
Journal volume	59
Journal issue	2
Pages of publication	628 - 634
a	11.724 ± 0.002 Å
b	9.2465 ± 0.0018 Å
c	15.567 ± 0.003 Å
α	90°
β	95.26 ± 0.03°
γ	90°
Cell volume	1680.4 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
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	0.0678
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1246
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
176729 (current)	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.	1501657.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501657.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501657.cif
35014	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501657 via cif-deposit CGI script.	1501657.cif