Crystallography Open Database

Information card for entry 2234358

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Structure parameters

Chemical name	Methyl 4',5-dichloro-2-hydroxy-4,6-dimethylbiphenyl-3-carboxylate
Formula	C16 H14 Cl2 O3
Calculated formula	C16 H14 Cl2 O3
SMILES	Clc1c(c(c(O)c(c1C)C(=O)OC)c1ccc(Cl)cc1)C
Title of publication	Methyl 4',5-dichloro-2-hydroxy-4,6-dimethylbiphenyl-3-carboxylate
Authors of publication	Adeel, Muhammad; Langer, Peter; Hein, Martin; Reinke, Helmut
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	4
Pages of publication	o1224
a	4.0956 ± 0.0005 Å
b	13.3066 ± 0.0017 Å
c	13.3656 ± 0.0016 Å
α	90°
β	92.711 ± 0.007°
γ	90°
Cell volume	727.59 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.07
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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