Crystallography Open Database

Information card for entry 7240677

Preview

Coordinates	7240677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 N4 O6
Calculated formula	C20 H24 N4 O6
SMILES	O=C(OCCn1c(ncc1C1C(=O)N(C)C(=O)N(C)C=1O)C)c1ccccc1.OC
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	12.1408 ± 0.0006 Å
b	11.8095 ± 0.0006 Å
c	14.8569 ± 0.0007 Å
α	90°
β	108.558 ± 0.002°
γ	90°
Cell volume	2019.37 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.067
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1397
Weighted residual factors for all reflections included in the refinement	0.163
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	7240677.cif
253035	2020-06-09	cif/ Adding structures of 7240676, 7240677 via cif-deposit CGI script.	7240677.cif