Crystallography Open Database

Information card for entry 4109269

Preview

Coordinates	4109269.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Boc-Val-Pro-Gpn-OH
Formula	C24 H41 N3 O7
Calculated formula	C24 H41 N3 O7
SMILES	CC(C)(C)OC(=O)N[C@H](C(=O)N1[C@H](C(=O)NCC2(CC(=O)O)CCCCC2)CCC1)C(C)C.O
Title of publication	Hybrid Peptide Design. Hydrogen Bonded Conformations in Peptides Containing the Stereochemically Constrained γ-Amino Acid Residue, Gabapentin
Authors of publication	Prema G. Vasudev; Kuppanna Ananda; Sunanda Chatterjee; Subrayashastry Aravinda; Narayanaswamy Shamala; Padmanabhan Balaram
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	4039 - 4048
a	6.813 ± 0.004 Å
b	7.416 ± 0.004 Å
c	14.072 ± 0.008 Å
α	81.121 ± 0.009°
β	76.345 ± 0.008°
γ	83.5 ± 0.009°
Cell volume	680.4 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0528
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
178838 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/92.	4109269.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109269.cif
58033	2012-05-23	cif/ Adding structures of 4109269 via cif-deposit CGI script.	4109269.cif