Crystallography Open Database

Information card for entry 7159845

Preview

Coordinates	7159845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H56 Br2 N6 O4
Calculated formula	C60 H56 Br2 N6 O4
Title of publication	Identification of BACE-1 inhibitors through directed C(sp<sup>3</sup>)-H activation on 5-oxo-pyrrolidine-3-carboxylic acid derivatives.
Authors of publication	Baldini, Lorenzo; Lenci, Elena; Faggi, Cristina; Trabocchi, Andrea
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	14
Pages of publication	2754 - 2763
a	9.6503 ± 0.0002 Å
b	12.2687 ± 0.0002 Å
c	22.1064 ± 0.0004 Å
α	81.658 ± 0.001°
β	84.899 ± 0.001°
γ	77.132 ± 0.001°
Cell volume	2520.24 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291047 (current)	2024-04-05	cif/ Updating files of 7159845 Original log message: Adding full bibliography for 7159845.cif.	7159845.cif
290419	2024-03-09	cif/ Adding structures of 7159845 via cif-deposit CGI script.	7159845.cif