Crystallography Open Database

Information card for entry 2023512

2023511 << 2023512 >> 2023513

Preview

Coordinates	2023512.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-[2,2-Dichloro-1-hydroxy-3-(4-methylphenyl)-3-oxopropyl]urea
Formula	C10 H9 Cl2 F N2 O3
Calculated formula	C10 H9 Cl2 F N2 O3
SMILES	ClC(Cl)(C(O)NC(=O)N)C(=O)c1ccc(F)cc1
Title of publication	Syntheses and structures of 1-[2,2-dichloro-1-hydroxy-3-(4-methylphenyl)-3-oxopropyl]urea and 1-[2,2-dichloro-3-(4-fluorophenyl)-1-hydroxy-3-oxopropyl]urea
Authors of publication	Guseinov, Firudin I.; Hökelek, Tuncer; Afanaseva, Ksenia A.; Shuvalova, Elena V.; Glukhov, Lev M.; Samigullina, Aida I.; Belay, Alebel N.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2025
Journal volume	81
Journal issue	6
a	15.6136 ± 0.0001 Å
b	7.2214 ± 0.0001 Å
c	10.7929 ± 0.0001 Å
α	90°
β	104.622 ± 0.001°
γ	90°
Cell volume	1177.51 ± 0.02 Å³
Cell temperature	99.98 ± 0.1 K
Ambient diffraction temperature	99.98 ± 0.1 K
Number of distinct elements	6
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	0.0321
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0815
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299763 (current)	2025-05-21	cif/ Adding structures of 2023512, 2023513 via cif-deposit CGI script.	2023512.cif