Crystallography Open Database

Information card for entry 4109268

Preview

Coordinates	4109268.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Boc-Aib-Gpn-betaPhg-NHMe
Formula	C28 H46 N4 O6
Calculated formula	C28 H46 N4 O6
SMILES	CC(C)(C)OC(=O)NC(C(=O)NCC1(CC(=O)N[C@H](CC(=O)NC)c2ccccc2)CCCCC1)(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	9.3516 ± 0.0008 Å
b	13.5541 ± 0.0012 Å
c	24.864 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3151.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0598
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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.	4109268.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109268.cif
58032	2012-05-23	cif/ Adding structures of 4109268 via cif-deposit CGI script.	4109268.cif