Crystallography Open Database

Information card for entry 7158026

Preview

Coordinates	7158026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H49 N4 O9
Calculated formula	C34 H49 N4 O9
SMILES	COCCOCCOCCOc1c(cc(cc1)NC(=O)CCCCNC(=O)c1c(ccc(c1)NC(=O)C)OCCC(C)C)C(=O)NC
Title of publication	An unnatural tripeptide structure containing intramolecular double H-bonds mimics a turn hairpin conformation.
Authors of publication	Liu, Jin-Yu; Sun, Xue-Yi; Tang, Quan; Song, Jun-Jie; Li, Xiao-Qi; Gong, Bing; Liu, Rui; Lu, Zhong-Lin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	19
Pages of publication	4359 - 4363
a	17.858 ± 0.003 Å
b	7.985 ± 0.002 Å
c	24.624 ± 0.006 Å
α	90°
β	92.493 ± 0.018°
γ	90°
Cell volume	3508 ± 1.4 Å³
Cell temperature	200 ± 140 K
Ambient diffraction temperature	200 ± 140 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2419
Residual factor for significantly intense reflections	0.1929
Weighted residual factors for significantly intense reflections	0.5026
Weighted residual factors for all reflections included in the refinement	0.5656
Goodness-of-fit parameter for all reflections included in the refinement	2.084
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
266164 (current)	2021-06-05	cif/ Updating files of 7158026 Original log message: Adding full bibliography for 7158026.cif.	7158026.cif
264271	2021-04-17	cif/ Adding structures of 7158026 via cif-deposit CGI script.	7158026.cif