Crystallography Open Database

Information card for entry 2023142

2023141 << 2023142 >> 2023143

Preview

Coordinates	2023142.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-(1,3-Benzothiazol-2-yl)-3-(4-bromobenzoyl)thiourea
Formula	C15 H10 Br N3 O S2
Calculated formula	C15 H10 Br N3 O S2
Title of publication	Crystal structure of 1-(1,3-benzothiazol-2-yl)-3-(4-bromobenzoyl)thiourea
Authors of publication	Sow, Salif; Thiam, Mariama; Odame, Felix; Thiam, Elhadj Ibrahima; Diouf, Ousmane; Ellena, Javier; Gaye, Mohamed; Tshentu, Zenixole
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	6
Pages of publication	663 - 666
a	13.5009 ± 0.0005 Å
b	6.413 ± 0.0002 Å
c	17.9147 ± 0.0007 Å
α	90°
β	103.606 ± 0.004°
γ	90°
Cell volume	1507.55 ± 0.1 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0541
Weighted residual factors for all reflections included in the refinement	0.057
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
292154 (current)	2024-06-01	cif/ Adding structures of 2023142 via cif-deposit CGI script.	2023142.cif