Crystallography Open Database

Information card for entry 4101814

Preview

Coordinates	4101814.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Boc-Pro-Aib-D-Val-Aib-D-Val-OMe
Chemical name	t-Butyloxycarbonyl-prolyl-alpha-aminoisobutyryl -D-valyl-alpha-aminoisobutyryl-D-valyl-methyl ester
Formula	C29 H51 N5 O8.17
Calculated formula	C29 H51 N5 O8.17
Title of publication	Hydrophobic Peptide Channels and Encapsulated Water Wires
Authors of publication	Upadhyayula S. Raghavender; Kantharaju; Subrayashastry Aravinda; Narayanaswamy Shamala; Padmanabhan Balaram
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	1075 - 1086
a	24.3645 ± 0.0014 Å
b	24.3645 ± 0.0014 Å
c	10.4875 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	5391.6 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for all reflections	0.1936
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.181
Weighted residual factors for all reflections included in the refinement	0.2426
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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
178764 (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 4/10/18.	4101814.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4101814.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101814.cif
24633	2011-09-07	../uploads/cif-deposit/cod/cif Adding structures of 4101814 via cif-deposit CGI script.	4101814.cif