Crystallography Open Database

Information card for entry 2023513

2023512 << 2023513 >> 2023514

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Coordinates	2023513.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-[2,2-Dichloro-3-(4-fluorophenyl)-1-hydroxy-3-oxopropyl]urea
Formula	C11 H12 Cl2 N2 O3
Calculated formula	C11 H12 Cl2 N2 O3
SMILES	ClC(Cl)(C(O)NC(=O)N)C(=O)c1ccc(cc1)C
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	12.62183 ± 0.00013 Å
b	8.77585 ± 0.00009 Å
c	11.5993 ± 0.00011 Å
α	90°
β	94.8294 ± 0.0009°
γ	90°
Cell volume	1280.26 ± 0.02 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0374
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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

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