Crystallography Open Database

Information card for entry 7240676

Preview

Coordinates	7240676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 N4 O3 S
Calculated formula	C10 H12 N4 O3 S
SMILES	S=C1NC(=O)C(=C(O)N1)c1nc(n(c1)CCO)C
Title of publication	A highly green approach towards aromatic nitro group substitutions: catalyst free reactions of nitroimidazoles with carbon nucleophiles in water
Authors of publication	Shah, Syed Raza; Ali, Muhammad; Anwar, Muhammad U.; Al-Harrasi, Ahmed
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	36
Pages of publication	21656 - 21661
a	12.4131 ± 0.0009 Å
b	7.267 ± 0.0007 Å
c	13.508 ± 0.001 Å
α	90°
β	113.147 ± 0.002°
γ	90°
Cell volume	1120.41 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
258121 (current)	2020-10-06	cif/ Updating files of 7240676, 7240677 Original log message: Adding full bibliography for 7240676--7240677.cif.	7240676.cif
253035	2020-06-09	cif/ Adding structures of 7240676, 7240677 via cif-deposit CGI script.	7240676.cif