Crystallography Open Database

Information card for entry 4115715

Preview

Coordinates	4115715.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N-acetyl-p-methoxy-L-phe methyl ester/Beta-CD
Formula	C110 H218 N2 O100
Calculated formula	C110 H98 N2 O100.55
Title of publication	Molecular Recognition in Cyclodextrin Complexes of Amino Acid Derivatives. 2.1 A New Perturbation: The Room-Temperature Crystallographic Structure Determination for the N-Acetyl-p-methoxy-l-phenylalanine Methyl Ester/β-Cyclodextrin Complex
Authors of publication	Joanna L. Clark; Billy R. Booth; John J. Stezowski
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	9889 - 9895
a	18.31 ± 0.06 Å
b	15.51 ± 0.06 Å
c	15.31 ± 0.06 Å
α	102.78 ± 0.06°
β	112.66 ± 0.06°
γ	99.47 ± 0.06°
Cell volume	3759 ± 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	0.1053
Residual factor for significantly intense reflections	0.0827
Weighted residual factors for significantly intense reflections	0.2119
Weighted residual factors for all reflections included in the refinement	0.2253
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	4115715.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115715.cif
69437	2012-12-14	cif/ Adding structures of 4115715 via cif-deposit CGI script.	4115715.cif