Crystallography Open Database

Information card for entry 1555281

Preview

Coordinates	1555281.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Boc-bV(CH2COOEt)-bL(CH2COOEt)-bV(CH2COOEt)-OBn
Chemical name	Boc-bV(CH2COOEt)-bL(CH2COOEt)-bV(CH2COOEt)-OBn
Formula	C43 H69 N3 O12
Calculated formula	C43 H69 N3 O12
SMILES	CC(C)(C)OC(=O)N[C@@H](C(C)C)[C@H](CC(=O)OCC)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)OCC)C(=O)N[C@H]([C@H](CC(=O)OCC)C(=O)OCc1ccccc1)C(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	11.226 ± 0.002 Å
b	12.666 ± 0.002 Å
c	33.431 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	4753.5 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1533
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1583
Weighted residual factors for all reflections included in the refinement	0.2027
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238433 (current)	2019-11-24	cif/ Adding structures of 1555276, 1555277, 1555278, 1555279, 1555280, 1555281 via cif-deposit CGI script.	1555281.cif