Crystallography Open Database

Information card for entry 1572785

Preview

Coordinates	1572785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H52 N6 O10 S
Calculated formula	C29 H52 N6 O10 S
SMILES	S1C[C@H](NC(=O)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)C[C@H](c2ccccc2)CCC1)C(C)C)C)C.O.O.O.O
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	9.6433 ± 0.0001 Å
b	16.0251 ± 0.0002 Å
c	22.6439 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3499.27 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0412
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
295046 (current)	2024-10-04	cif/ Adding structures of 1572784, 1572785, 1572786, 1572787 via cif-deposit CGI script.	1572785.cif