Crystallography Open Database

Information card for entry 4105328

Preview

Coordinates	4105328.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H64 N4 O7
Calculated formula	C44 H64 N4 O7
SMILES	O(C(C)(C)C)C(=O)N[C@@H]1CCCC[C@@H]1[C@@H](CC)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCC[C@@H]1[C@@H](CC)C(=O)N[C@@H](C(=O)OC)Cc1ccccc1
Title of publication	Stereospecific Synthesis of Conformationally Constrained γ-Amino Acids: New Foldamer Building Blocks That Support Helical Secondary Structure
Authors of publication	Li Guo; Yonggui Chi; Aaron M. Almeida; Ilia A. Guzei; Brian K. Parker; Samuel H. Gellman
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	16018 - 16020
a	10.77 ± 0.003 Å
b	17.053 ± 0.005 Å
c	11.738 ± 0.004 Å
α	90°
β	99.878 ± 0.019°
γ	90°
Cell volume	2123.9 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0272
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0706
Weighted residual factors for all reflections included in the refinement	0.0708
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	Cu-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4105328.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105328.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105328.cif
30523	2011-11-13	../uploads/cif-deposit/cod/cif Adding structures of 4105328 via cif-deposit CGI script.	4105328.cif