Crystallography Open Database

Information card for entry 7064408

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Coordinates	7064408.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H4 N2 O3 S
Calculated formula	C7 H4 N2 O3 S
Title of publication	Synthesis and multiscale computational analysis of 6-nitrobenzoxazole-2-thione: electronic structure, intermolecular interactions, and predicted protease inhibition
Authors of publication	Jebbari, Said; Omari, Mohamed; Fouad, Mohammed Riad; Mohammad-Salim, Haydar; Alaqarbeh, Marwa; Ben Ahmed, Ali; Tounsi, Abdessamad; Harrad, Mohamed Anouar
Journal of publication	New Journal of Chemistry
Year of publication	2026
Journal volume	50
Journal issue	20
Pages of publication	8856 - 8867
a	4.5721 ± 0.0002 Å
b	15.6411 ± 0.0007 Å
c	10.7748 ± 0.0005 Å
α	90°
β	98.719 ± 0.002°
γ	90°
Cell volume	761.63 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0359
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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