Crystallography Open Database

Information card for entry 7249789

Preview

Coordinates	7249789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 F3 N4 O2
Calculated formula	C12 H13 F3 N4 O2
Title of publication	Heterocyclic Core Modifications in Trypanosomacidal 2-[(Phenylheteroaryl)ethyl]ureas
Authors of publication	Toynton, Arthur; Ferrins, Lori; Newson, Harriet; Sykes, Melissa; Varghese, Swapna; Nguyen, Nghi; Russell, Stephanie; Rahmani, Raphaël; Cheang, Jeremy; Flematti, Gavin; Skelton, Brian W.; Zulfiqar, Bilal; Avery, Vicky Mary; Baell, Jonathan Bayldon; Piggott, Matthew
Journal of publication	RSC Medicinal Chemistry
Year of publication	2025
a	5.5985 ± 0.0001 Å
b	7.6657 ± 0.0002 Å
c	15.0325 ± 0.0004 Å
α	90°
β	96.928 ± 0.002°
γ	90°
Cell volume	640.43 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0269
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.0677
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
297372 (current)	2025-01-18	cif/ Adding structures of 7249788, 7249789, 7249790, 7249791 via cif-deposit CGI script.	7249789.cif