Crystallography Open Database

Information card for entry 2012573

2012572 << 2012573 >> 2012574

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Structure parameters

Chemical name	2-amino-4-(2-chloro-4,5-dimethoxyphenyl)-1,3-thiazole
Formula	C11 H11 Cl N2 O2 S
Calculated formula	C11 H11 Cl N2 O2 S
SMILES	s1c(nc(c1)c1c(Cl)cc(c(c1)OC)OC)N
Title of publication	Flat <i>versus</i> twisted rotamers of 2,4-disubstituted thiazoles: the effect of intermolecular hydrogen bonds
Authors of publication	Bernès, Sylvain; Berros, Martha I.; Rodríguez de Barbarín, Cecilia; Sánchez-Viesca, Francisco
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	3
Pages of publication	o151 - o153
a	7.2398 ± 0.0011 Å
b	8.6611 ± 0.0012 Å
c	11.0585 ± 0.0018 Å
α	107.84 ± 0.012°
β	106.719 ± 0.013°
γ	97.729 ± 0.011°
Cell volume	613.04 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.089
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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