Crystallography Open Database

Information card for entry 1572723

Preview

Coordinates	1572723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 I N4 O2 S
Calculated formula	C17 H17 I N4 O2 S
SMILES	Ic1ccc(cc1)C(=O)N[C@@H](C)C(=O)NNC(=S)Nc1ccccc1
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	4.6565 ± 0.0001 Å
b	16.8753 ± 0.0003 Å
c	22.9925 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1806.75 ± 0.06 Å³
Cell temperature	100.1 ± 0.2 K
Ambient diffraction temperature	100.1 ± 0.2 K
Number of distinct elements	6
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	0.0615
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1556
Weighted residual factors for all reflections included in the refinement	0.1741
Goodness-of-fit parameter for all reflections included in the refinement	1.156
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1572723.cif
294946	2024-10-01	cif/ Adding structures of 1572720, 1572721, 1572722, 1572723, 1572724 via cif-deposit CGI script.	1572723.cif