Crystallography Open Database

Information card for entry 1572787

Preview

Coordinates	1572787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H47 N5 O8 S
Calculated formula	C30 H48 N6 O7 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](C)CC)C)C.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	10.30099 ± 0.00006 Å
b	10.30099 ± 0.00006 Å
c	63.8033 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	6770.19 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0379
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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.	1572787.cif