Crystallography Open Database

Information card for entry 7246230

Preview

Coordinates	7246230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 N4 O5 S
Calculated formula	C24 H26 N4 O5 S
SMILES	S1(=O)(=O)CCC(C(=O)N(c2c(C)cccc2C)CC(=O)Nc2ccc(cc2)c2ncon2)CC1
Title of publication	Amenamevir by Ugi-4CR
Authors of publication	Li, Xin; Zarganes-Tzitzikas, Tryfon; Kurpiewska, Katarzyna; Dömling, Alexander
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	4
Pages of publication	1322 - 1325
a	19.6089 ± 0.0003 Å
b	13.7807 ± 0.0002 Å
c	17.823 ± 0.0003 Å
α	90°
β	101.936 ± 0.002°
γ	90°
Cell volume	4712.08 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1579
Weighted residual factors for all reflections included in the refinement	0.1615
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281474 (current)	2023-03-04	cif/ Updating files of 7246229, 7246230 Original log message: Adding full bibliography for 7246229--7246230.cif.	7246230.cif
280739	2023-02-02	cif/ Adding structures of 7246229, 7246230 via cif-deposit CGI script.	7246230.cif