Crystallography Open Database

Information card for entry 4115714

Preview

Coordinates	4115714.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N-acetyl-L-F-amide/Beta-cyclodextrin
Formula	C108 H216 N2 O176
Calculated formula	C106.001 H91 N4 O97.37
Title of publication	Molecular Recognition in Cyclodextrin Complexes of Amino Acid Derivatives. 1. Crystallographic Studies of β-Cyclodextrin Complexes with N-Acetyl-l-phenylalanine Methyl Ester and N-Acetyl-l-phenylalanine Amide Pseudopeptides
Authors of publication	Joanna L. Clark; John J. Stezowski
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	9880 - 9888
a	18.12 ± 0.06 Å
b	15.4 ± 0.06 Å
c	15.53 ± 0.06 Å
α	103.32 ± 0.06°
β	112.86 ± 0.06°
γ	99.22 ± 0.06°
Cell volume	3732 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0859
Residual factor for significantly intense reflections	0.0837
Weighted residual factors for significantly intense reflections	0.2125
Weighted residual factors for all reflections included in the refinement	0.2162
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
178928 (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 4/11/57.	4115714.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115714.cif
69436	2012-12-14	cif/ Adding structures of 4115714 via cif-deposit CGI script.	4115714.cif