Crystallography Open Database

Information card for entry 1520261

1520260 << 1520261 >> 1520262

Preview

Coordinates	1520261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 Cl F N4 O3
Calculated formula	C20 H20 Cl F N4 O3
SMILES	c1(c(nccc1)NCc1c(cccc1F)Cl)C(=O)NN1C(=O)C(C1=O)(CC)CC
Title of publication	A unified approach toward the rational design of selective low nanomolar human neutrophil elastase inhibitors
Authors of publication	Areias, L. R. P.; Ruivo, E. F. P.; Gonçalves, L. M.; Duarte, M. T.; André, V.; Moreira, R.; Lucas, S. D.; Guedes, R. C.
Journal of publication	RSC Advances
Year of publication	2015
Journal volume	5
Journal issue	64
Pages of publication	51717 - 51721
a	22.318 ± 0.004 Å
b	10.108 ± 0.003 Å
c	9.029 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2036.9 ± 1.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0974
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for significantly intense reflections	0.2212
Weighted residual factors for all reflections included in the refinement	0.2366
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1520261.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520261.cif
137887	2015-06-04	cif/ Adding structures of 1520261, 1520262 via cif-deposit CGI script.	1520261.cif