Crystallography Open Database

Information card for entry 1577494

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Coordinates	Coordinates are not available: file is not found.
Original IUCr paper	HTML

Structure parameters

Common name	5-(4-Chlorophenyl)-3-(4-methoxyphenyl)isothiazole
Chemical name	5-(4-Chlorophenyl)-3-(4-methoxyphenyl)-1,2-thiazole
Formula	C16 H12 Cl N O S
Calculated formula	C16 H12 Cl N O S
Title of publication	5-(4-Chlorophenyl)-3-(4-methoxyphenyl)isothiazole
Authors of publication	Chakravarthy, A. S. Jeevan; Kavitha, H. D.; Sreenatha, N. R.
Journal of publication	IUCrData
Year of publication	2026
Journal volume	11
Journal issue	10
a	32.054 ± 0.003 Å
b	7.2423 ± 0.0007 Å
c	6.0942 ± 0.0005 Å
α	90°
β	93.607 ± 0.003°
γ	90°
Cell volume	1411.9 ± 0.2 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1081
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
307006 (current)	2026-10-30	cif/ Adding structures of 1577494 via cif-deposit CGI script.	1577494.cif