Crystallography Open Database

Information card for entry 7060983

Preview

Coordinates	7060983.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(pyridin-2-yl)-3-(3-(trifluoromethyl)phenyl)urea
Formula	C13 H10 F3 N3 O
Calculated formula	C13 H10 F3 N3 O
SMILES	O=C(Nc1cc(ccc1)C(F)(F)F)Nc1ncccc1
Title of publication	Synthesis of unsymmetrical urea from aryl- or pyridyl carboxamides and aminopyridines using PhI(OAc)2via in situ formation of aryl- or pyridyl isocyanates
Authors of publication	Laha, Joydev K.; Singh, Neha; Hunjan, Mandeep Kaur
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	40
Pages of publication	18815 - 18823
a	14.7883 ± 0.0011 Å
b	5.8469 ± 0.0005 Å
c	16.4107 ± 0.0016 Å
α	90°
β	115.755 ± 0.003°
γ	90°
Cell volume	1278 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1065
Residual factor for significantly intense reflections	0.0864
Weighted residual factors for significantly intense reflections	0.2426
Weighted residual factors for all reflections included in the refinement	0.2591
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
270490 (current)	2021-11-06	cif/ Updating files of 7060983 Original log message: Adding full bibliography for 7060983.cif.	7060983.cif
269391	2021-09-30	cif/ Adding structures of 7060983 via cif-deposit CGI script.	7060983.cif