Crystallography Open Database

Information card for entry 2311837

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Structure parameters

Chemical name	6-(2-Chlorophenyl)-2-methylimidazo[2,1-<i>b</i>][1,3,4]thiadiazole
Formula	C11 H8 Cl N3 S
Calculated formula	C11 H8 Cl N3 S
SMILES	s1c(nn2cc(nc12)c1c(Cl)cccc1)C
Title of publication	Different patterns of supramolecular assembly in constitutionally similar 6-arylimidazo[2,1-b][1,3,4]thiadiazoles.
Authors of publication	Praveen, Aletti S.; Yathirajan, Hemmige S.; Kaur, Manpreet; Narayana, Badiadka; Hosten, Eric C.; Betz, Richard; Glidewell, Christopher
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2014
Journal volume	70
Journal issue	Pt 9
Pages of publication	920 - 926
a	7.5567 ± 0.0003 Å
b	11.4589 ± 0.0005 Å
c	24.9006 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2156.18 ± 0.16 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0859
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311837.cif
246130	2019-12-26	cif/ Adding structures of 2311836, 2311837, 2311838, 2311839 via cif-deposit CGI script.	2311837.cif