Crystallography Open Database

Information card for entry 4109264

Preview

Coordinates	4109264.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Boc-Gpn-Gpn-Leu-OMe
Formula	C30 H53 N3 O6.5
Calculated formula	C30 H53 N3 O6.5
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	19.7622 ± 0.0019 Å
b	20.478 ± 0.002 Å
c	16.3811 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	6629.3 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.1088
Residual factor for significantly intense reflections	0.0804
Weighted residual factors for significantly intense reflections	0.1858
Weighted residual factors for all reflections included in the refinement	0.2021
Goodness-of-fit parameter for all reflections included in the refinement	1.179
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4109264.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109264.cif
58028	2012-05-23	cif/ Adding structures of 4109264 via cif-deposit CGI script.	4109264.cif