Crystallography Open Database

Information card for entry 8103366

Preview

Coordinates	8103366.cif
External links	PubChem

Structure parameters

Formula	C15 H12 Cl2 N2 O
Calculated formula	C15 H12 Cl2 N2 O
SMILES	Clc1c(/C=N/c2ccc(C(=N\O)\C)cc2)ccc(Cl)c1
Title of publication	Crystal structure of 1-{4-[(E)-2,4-dichlorobenzylideneamino]phenyl}ethanone oxime, C15H12Cl2N2O
Authors of publication	Li Zhao; Xu-Tao Dong; Jia Zhang; Qian Cheng; Ji-Xing Zhao
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2012
Journal volume	227
Journal issue	2
Pages of publication	185
a	39.827 ± 0.003 Å
b	3.9297 ± 0.0004 Å
c	17.8945 ± 0.0018 Å
α	90°
β	90.108 ± 0.001°
γ	90°
Cell volume	2800.6 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0732
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1134
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
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8103366.cif
211175	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8103366.cif
176728	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 8.	8103366.cif
62127	2012-07-07	cif/ Adding structures of 8103366 via cif-deposit CGI script.	8103366.cif