Crystallography Open Database

Information card for entry 1555277

Preview

Coordinates	1555277.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Boc-gVNM-gVNM-gVNM-OEt
Chemical name	Boc-gVNM-gVNM-gVNM-OEt
Formula	C32.33333 H57.66667 N6 O12.66667
Calculated formula	C32.3333 H57.6667 N6 O12.6667
SMILES	O=C(N[C@H]([C@@H](CN(=O)=O)CC(=O)N[C@H]([C@H](CC(=O)OCC)CN(=O)=O)C(C)C)C(C)C)C[C@@H]([C@H](C(C)C)NC(=O)OC(C)(C)C)CN(=O)=O.C(OC(=O)C)C
Title of publication	γ- and β-Peptide Foldamers from Common Multifaceted Building Blocks: Synthesis and Structural Characterization.
Authors of publication	Ganesh Kumar, Mothukuri; Gopi, Hosahudya N.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	19
Pages of publication	4738 - 4741
a	15.4725 ± 0.0013 Å
b	16.0538 ± 0.0014 Å
c	16.749 ± 0.003 Å
α	107.8 ± 0.002°
β	106.461 ± 0.002°
γ	106.157 ± 0.002°
Cell volume	3482.3 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1225
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1875
Weighted residual factors for all reflections included in the refinement	0.2276
Goodness-of-fit parameter for all reflections included in the refinement	0.699
Diffraction radiation probe	x-ray
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
274567 (current)	2022-04-19	cif/1: Fixing some Z values and formulae	1555277.cif
238433	2019-11-24	cif/ Adding structures of 1555276, 1555277, 1555278, 1555279, 1555280, 1555281 via cif-deposit CGI script.	1555277.cif