Crystallography Open Database

Information card for entry 4116610

Preview

Coordinates	4116610.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ac-TOAC-(Aib)2-TOAC-Aib-OtBu dihydrate
Formula	C38 H71 N7 O11
Calculated formula	C38 H71 N7 O11
Title of publication	First Interchain Peptide Interaction Detected by ESR in Fully Synthetic, Template-Assisted, Two-Helix Bundles
Authors of publication	Alessandra Polese; D. Joe Anderson; Glenn Millhauser; Fernando Formaggio; Marco Crisma; Fernando Marchiori; Claudio Toniolo
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	11071 - 11078
a	10.435 ± 0.002 Å
b	20.878 ± 0.003 Å
c	24.207 ± 0.003 Å
α	68.4 ± 0.1°
β	89.1 ± 0.1°
γ	82.8 ± 0.1°
Cell volume	4862 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1749
Residual factor for significantly intense reflections	0.0834
Weighted residual factors for significantly intense reflections	0.2063
Weighted residual factors for all reflections included in the refinement	0.2472
Goodness-of-fit parameter for all reflections included in the refinement	0.896
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178937 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/66.	4116610.cif
72740	2013-01-27	cif/ Adding structures of 4116610 via cif-deposit CGI script.	4116610.cif