Crystallography Open Database

Information card for entry 4115713

Preview

Coordinates	4115713.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N-acetyl-L-phe methyl ester/Beta-Cyclodextrin
Formula	C108 H217 N2 O100
Calculated formula	C107.388 H96 N1.949 O98.867
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	18.129 ± 0.002 Å
b	15.411 ± 0.002 Å
c	15.585 ± 0.002 Å
α	103.97 ± 0.01°
β	112.89 ± 0.01°
γ	98.79 ± 0.01°
Cell volume	3741.5 ± 0.9 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	0.0916
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.2145
Weighted residual factors for all reflections included in the refinement	0.237
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	4115713.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115713.cif
69435	2012-12-14	cif/ Adding structures of 4115713 via cif-deposit CGI script.	4115713.cif