Crystallography Open Database

Information card for entry 1567440

Preview

Coordinates	1567440.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H40 N2 O5
Calculated formula	C23 H40 N2 O5
SMILES	O=C(N[C@@H](C(=O)N[C@@H](CCCCCCCC)[C@@H](O)CO)Cc1ccccc1)CC.O
Title of publication	Selective and rapid water transportation across a self-assembled peptide-diol channel via the formation of a dual water array
Authors of publication	Mondal, Debashis; Dandekar, Bhupendra R.; Ahmad, Manzoor; Mondal, Abhishek; Mondal, Jagannath; Talukdar, Pinaki
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	33
Pages of publication	9614 - 9623
a	37.83 ± 0.02 Å
b	4.929 ± 0.003 Å
c	12.845 ± 0.007 Å
α	90°
β	97.014 ± 0.013°
γ	90°
Cell volume	2377 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1303
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1355
Weighted residual factors for all reflections included in the refinement	0.1804
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277664 (current)	2022-09-06	cif/ Updating files of 1567439, 1567440 Original log message: Adding full bibliography for 1567439--1567440.cif.	1567440.cif
277156	2022-08-09	cif/ Adding structures of 1567439, 1567440 via cif-deposit CGI script.	1567440.cif