Crystallography Open Database

Information card for entry 7119108

7119107 << 7119108 >> 7119109

Preview

Coordinates	7119108.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-chlorophenyl)urea
Formula	C21 H25 Cl N4 O2
Calculated formula	C21 H25 Cl N4 O2
SMILES	Clc1ccc(NC(=O)Nc2n(nc(C(C)(C)C)c2)c2ccccc2)cc1.OC
Title of publication	Biophysical investigation and conformational analysis of p38α kinase inhibitor doramapimod and its analogues
Authors of publication	Nasiri, Amir H.; Saxena, Krishna; Bats, Jan W.; Nasiri, Hamid R.; Schwalbe, Harald
Journal of publication	Med. Chem. Commun.
Year of publication	2016
Journal volume	7
Journal issue	7
Pages of publication	1421
a	13.2894 ± 0.0015 Å
b	16.911 ± 0.003 Å
c	9.2595 ± 0.0012 Å
α	90°
β	97.917 ± 0.009°
γ	90°
Cell volume	2061.1 ± 0.5 Å³
Cell temperature	161 ± 2 K
Ambient diffraction temperature	161 ± 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	0.0703
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
185074 (current)	2016-08-06	cif/ Adding structures of 7119107, 7119108, 7119109, 7119110, 7119111, 7119112, 7119113 via cif-deposit CGI script.	7119108.cif