Crystallography Open Database

Information card for entry 1572786

Preview

Coordinates	1572786.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H46 N6 O6 S
Calculated formula	C30 H46 N6 O6 S
Title of publication	Intramolecular CH⋯π attraction mediated conformational polymorphism of constrained helical peptides.
Authors of publication	Sun, Jinming; Tian, Zi-You; Liu, Jianbo; Wan, Chuan; Dai, Chuan; Liu, Zhihong; Xing, Yun; Wu, Yujie; Hou, Zhanfeng; Han, Wei; Yin, Feng; Ye, Yuxin; Li, Zigang
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	35
Pages of publication	14264 - 14272
a	10.4739 ± 0.0001 Å
b	10.4739 ± 0.0001 Å
c	61.7275 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	6771.67 ± 0.13 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
295046 (current)	2024-10-04	cif/ Adding structures of 1572784, 1572785, 1572786, 1572787 via cif-deposit CGI script.	1572786.cif