Crystallography Open Database

Information card for entry 7119109

7119108 << 7119109 >> 7119110

Preview

Coordinates	7119109.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	C22 H27 Cl N4 O2 S
Calculated formula	C22 H27 Cl N4 O2 S
SMILES	Clc1ccc(NC(=O)Nc2n(nc(c2)C(C)(C)C)c2ccccc2)cc1.S(=O)(C)C
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	10.217 ± 0.003 Å
b	15.177 ± 0.004 Å
c	16.06 ± 0.004 Å
α	72.646 ± 0.009°
β	85.659 ± 0.014°
γ	88.367 ± 0.01°
Cell volume	2370.1 ± 1.1 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2539
Residual factor for significantly intense reflections	0.0737
Weighted residual factors for significantly intense reflections	0.143
Weighted residual factors for all reflections included in the refinement	0.1855
Goodness-of-fit parameter for all reflections included in the refinement	0.903
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.	7119109.cif