Crystallography Open Database

Information card for entry 2240122

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Structure parameters

Chemical name	1-({2-[2-Chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl}methyl)-1<i>H</i>-1,2,4-triazole
Formula	C19 H17 Cl2 N3 O3
Calculated formula	C19 H17 Cl2 N3 O3
Title of publication	Crystal structure of difenoconazole
Authors of publication	Cho, Seonghwa; Kang, Gihaeng; Lee, Sangjin; Kim, Tae Ho
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	11
Pages of publication	o1173
a	25.6913 ± 0.0013 Å
b	10.022 ± 0.0004 Å
c	14.6417 ± 0.0006 Å
α	90°
β	93.439 ± 0.004°
γ	90°
Cell volume	3763.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1545
Weighted residual factors for all reflections included in the refinement	0.1604
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181901 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01	2240122.cif 2240122.hkl
181321	2016-04-03	hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01.	2240122.cif 2240122.hkl
176809	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2240122.cif 2240122.hkl
125903	2014-10-26	cif/ hkl/ Adding structures of 2240122 via cif-deposit CGI script.	2240122.cif 2240122.hkl