Crystallography Open Database

Information card for entry 1520262

1520261 << 1520262 >> 1520263

Preview

Coordinates	1520262.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 N2 O4 S
Calculated formula	C14 H18 N2 O4 S
SMILES	S(=O)(=O)(NN1C(=O)C(CC)(CC)C1=O)c1ccc(cc1)C
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	6.702 ± 0.003 Å
b	11.902 ± 0.006 Å
c	18.892 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1507 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0554
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	1520262.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.	1520262.cif
137887	2015-06-04	cif/ Adding structures of 1520261, 1520262 via cif-deposit CGI script.	1520262.cif