Crystallography Open Database

Information card for entry 1508514

Preview

Coordinates	1508514.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H32 Cl N5 O7
Calculated formula	C24 H32 Cl N5 O7
SMILES	c1(ccc(cn1)CN(CC)[C@H]1N(CN(C[C@@H]1N(=O)=O)[C@H](C(=O)OCCO)Cc1ccc(cc1)O)C)Cl.O
Title of publication	Synthesis, insecticidal activity, crystal structure, and molecular docking studies of nitenpyram analogues with an ω-hydroxyalkyl ester arm anchored on the tetrahydropyrimidine ring.
Authors of publication	Sun, Chuan-Wen; Fang, Ting; Wang, Jing; Hao, Zhi-bing; Nan, Shi-bing
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2012
Journal volume	60
Journal issue	38
Pages of publication	9553 - 9561
a	8.2068 ± 0.0008 Å
b	13.7427 ± 0.0013 Å
c	10.9809 ± 0.0011 Å
α	90°
β	93.496 ± 0.002°
γ	90°
Cell volume	1236.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0461
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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.	1508514.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508514.cif
72024	2013-01-21	cif/ Adding structures of 1508514 via cif-deposit CGI script.	1508514.cif