Crystallography Open Database

Information card for entry 2243213

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Coordinates	2243213.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-(2,7-Dimethylimidazo[1,2-<i>a</i>]pyridin-3-yl)-2-(1,3-dithiolan-2-ylidene)ethanone monohydrate
Formula	C14 H16 N2 O2 S2
Calculated formula	C14 H16 N2 O2 S2
Title of publication	Crystal structure, Hirshfeld surface analysis and contact enrichment ratios of 1-(2,7-dimethylimidazo[1,2-<i>a</i>]pyridin-3-yl)-2-(1,3-dithiolan-2-ylidene)ethanone monohydrate
Authors of publication	Bibila Mayaya Bisseyou, Yvon; Ouattara, Mahama; Soro, Pénétjiligué Adama; Yao-Kakou, R. C. A.; Tenon, Abodou Jules
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	12
Pages of publication	1934 - 1939
a	28.3247 ± 0.0007 Å
b	28.3247 ± 0.0007 Å
c	7.282 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	5842.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	110
Hermann-Mauguin space group symbol	I 41 c d
Hall space group symbol	I 4bw -2c
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.1021
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
244832 (current)	2019-11-30	cif/ Adding structures of 2243213 via cif-deposit CGI script.	2243213.cif