Crystallography Open Database

Information card for entry 2023590

2023589 << 2023590 >> 2023591

Preview

Coordinates	2023590.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-Acetyl-3-(3,5-dichlorophenyl)thiourea
Formula	C9 H8 Cl2 N2 O S
Calculated formula	C9 H8 Cl2 N2 O S
Title of publication	Synthesis, structure and computational study of 1-acetyl-3-(3,5-dichlorophenyl)thiourea
Authors of publication	Kumar, Sharatha; Hökelek, Tuncer
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2026
Journal volume	82
Journal issue	11
a	4.5764 ± 0.0009 Å
b	10.873 ± 0.002 Å
c	12.093 ± 0.002 Å
α	102.87 ± 0.01°
β	92.65 ± 0.01°
γ	99.04 ± 0.01°
Cell volume	577.27 ± 0.19 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	0.0779
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1391
Goodness-of-fit parameter for all reflections included in the refinement	1.327
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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