Crystallography Open Database

Information card for entry 1572722

Preview

Coordinates	1572722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 N4 O2 S
Calculated formula	C17 H18 N4 O2 S
SMILES	S=C(Nc1ccccc1)NNC(=O)[C@H](NC(=O)c1ccccc1)C
Title of publication	Simultaneous formation of helical and sheet-like assemblies from short azapeptides enables spontaneous resolution.
Authors of publication	Yan, Xiaosheng; Weng, Peimin; Cao, Jinlian; Lin, Kexin; Qi, Yuanwei; Wu, Xin; Jiang, Yun-Bao
Journal of publication	Nanoscale
Year of publication	2024
Journal volume	16
Journal issue	41
Pages of publication	19221 - 19227
a	4.704 ± 0.0001 Å
b	15.8512 ± 0.0003 Å
c	22.2569 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1659.56 ± 0.06 Å³
Cell temperature	99.9 ± 0.7 K
Ambient diffraction temperature	99.9 ± 0.7 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	0.0536
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1142
Weighted residual factors for all reflections included in the refinement	0.1388
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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
296616 (current)	2024-12-06	cif/ Updating files of 1572720, 1572721, 1572722, 1572723, 1572724 Original log message: Adding full bibliography for 1572720--1572724.cif.	1572722.cif
294946	2024-10-01	cif/ Adding structures of 1572720, 1572721, 1572722, 1572723, 1572724 via cif-deposit CGI script.	1572722.cif