Crystallography Open Database

Information card for entry 7240222

Preview

Coordinates	7240222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 Cl N5 O5.5
Calculated formula	C13 H11 Cl N5 O5.5
SMILES	c1(ccc(/C=N/NC(=O)NNC(=O)c2ccc(cc2)Cl)o1)N(=O)=O.O
Title of publication	Carbamoyl-N-aryl-imine-urea: a new framework to obtain a putative leishmanicidal drug-candidate
Authors of publication	Alves, Marina A.; de Queiroz, Aline C.; Leite, Anderson Brandão; Martins, Felipe T.; Doriguetto, Antonio C.; Barreiro, Eliezer J.; Alexandre-Moreira, Magna S.; Lima, Lídia M.
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	21
Pages of publication	12384 - 12394
a	11.666 ± 0.005 Å
b	8.002 ± 0.005 Å
c	33.179 ± 0.005 Å
α	90°
β	99.513 ± 0.005°
γ	90°
Cell volume	3055 ± 2 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	0.1698
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1689
Goodness-of-fit parameter for all reflections included in the refinement	0.952
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
292638 (current)	2024-06-28	cif/7: Fixing Z values and formulae	7240222.cif
258117	2020-10-06	cif/ Updating files of 7240222 Original log message: Adding full bibliography for 7240222.cif.	7240222.cif
249784	2020-03-27	cif/ Adding structures of 7240222 via cif-deposit CGI script.	7240222.cif