Crystallography Open Database

Information card for entry 1568786

Preview

Coordinates	1568786.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H43 N4 O6.5
Calculated formula	C34 H43 N4 O6.5
SMILES	O(C(=O)N[C@H](C(=O)Nc1cc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2ccccc2)ccc1)Cc1ccccc1)C(C)(C)C.O
Title of publication	Effect of the spacer on the structure and self-assembly of FF peptide mimetics.
Authors of publication	Ibukun, Olamilekan Joseph; Gumtya, Milan; Singh, Surajit; Shit, Ananda; Haldar, Debasish
Journal of publication	Soft matter
Year of publication	2023
Journal volume	19
Journal issue	17
Pages of publication	3215 - 3221
a	10.85569 ± 0.00008 Å
b	25.04851 ± 0.00019 Å
c	12.39611 ± 0.00009 Å
α	90°
β	99.6153 ± 0.0007°
γ	90°
Cell volume	3323.38 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0272
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0677
Weighted residual factors for all reflections included in the refinement	0.0679
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
299904 (current)	2025-06-02	cif/1: Fixing Z values and formulae	1568786.cif
283512	2023-05-05	cif/ Updating files of 1568786 Original log message: Adding full bibliography for 1568786.cif.	1568786.cif
282365	2023-04-05	cif/ Adding structures of 1568786 via cif-deposit CGI script.	1568786.cif