Crystallography Open Database

Information card for entry 7119107

7119106 << 7119107 >> 7119108

Preview

Coordinates	7119107.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	C15 H19 Cl N4 O
Calculated formula	C15 H19 Cl N4 O
SMILES	Clc1ccc(NC(=O)Nc2n(nc(C(C)(C)C)c2)C)cc1
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	13.987 ± 0.002 Å
b	16.528 ± 0.003 Å
c	20.406 ± 0.004 Å
α	90°
β	90.626 ± 0.017°
γ	90°
Cell volume	4717.1 ± 1.4 Å³
Cell temperature	165 ± 2 K
Ambient diffraction temperature	165 ± 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	0.1184
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1283
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	7119107.cif