Crystallography Open Database

Information card for entry 2219941

2219940 << 2219941 >> 2219942

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Structure parameters

Common name	ethyl 3,7-dichloroquinoline-8-carboxylate
Chemical name	Ethyl 3,7-dichloroquinoline-8-carboxylate
Formula	C12 H9 Cl2 N O2
Calculated formula	C12 H9 Cl2 N O2
SMILES	Clc1c(c2ncc(Cl)cc2cc1)C(=O)OCC
Title of publication	Ethyl 3,7-dichloroquinoline-8-carboxylate
Authors of publication	Zhu, Fengxia; An, Li-Tao; Xia, Min; Zhou, Jian-Feng
Journal of publication	Acta Crystallographica Section E
Year of publication	2008
Journal volume	64
Journal issue	11
Pages of publication	o2241
a	25.4806 ± 0.0003 Å
b	25.4806 ± 0.0003 Å
c	7.3497 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4771.87 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0836
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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