Crystallography Open Database

Information card for entry 1572784

Preview

Coordinates	1572784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H54 N6 O10 S
Calculated formula	C30 H54 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@@H](CC)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	9.8076 ± 0.0002 Å
b	16.1235 ± 0.0003 Å
c	22.4399 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3548.49 ± 0.12 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0551
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1399
Weighted residual factors for all reflections included in the refinement	0.1419
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	1572784.cif