Crystallography Open Database

Information card for entry 2206703

2206702 << 2206703 >> 2206704

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2206703.hkl
Original IUCr paper	HTML

Structure parameters

Common name	Chlorometronidazole
Chemical name	1-(2-chloroethyl)-2-methyl-5-nitro-1H-imidazole
Formula	C6 H8 Cl N3 O2
Calculated formula	C6 H8 Cl N3 O2
SMILES	ClCCn1c(N(=O)=O)cnc1C
Title of publication	Chlorometronidazole
Authors of publication	Pi, Wen-Xia; Yang, Yu-Min; Li, Huan-Qiu; Zhu, Hai-Liang
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	9
Pages of publication	o2880 - o2881
a	12.098 ± 0.014 Å
b	11.007 ± 0.013 Å
c	6.295 ± 0.007 Å
α	90°
β	97.886 ± 0.018°
γ	90°
Cell volume	830.3 ± 1.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1163
Weighted residual factors for all reflections included in the refinement	0.1282
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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