Crystallography Open Database

Information card for entry 1516734

Preview

Coordinates	1516734.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N-acetyl-L-phe-methylester/Beta-Cyclodextrin
Formula	C108 H170 N2 O100
Calculated formula	C108 H88 N2 O98.27
Title of publication	Molecular recognition in cyclodextrin complexes of amino acid derivatives: the effects of kinetic energy on the molecular recognition of a pseudopeptide in a nonconstraining host environment as revealed by a temperature-dependent crystallographic study.
Authors of publication	Clark, Joanna L.; Peinado, Jessica; Stezowski, John J.; Vold, Robert L.; Huang, Yuanyuan; Hoatson, Gina L.
Journal of publication	The journal of physical chemistry. B
Year of publication	2006
Journal volume	110
Journal issue	51
Pages of publication	26375 - 26387
a	18.071 ± 0.004 Å
b	15.375 ± 0.003 Å
c	15.554 ± 0.003 Å
α	104.07 ± 0.03°
β	113.02 ± 0.03°
γ	98.53 ± 0.03°
Cell volume	3711.9 ± 1.9 Å³
Cell temperature	270 ± 2 K
Ambient diffraction temperature	271 ± 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	0.101
Residual factor for significantly intense reflections	0.0896
Weighted residual factors for significantly intense reflections	0.236
Weighted residual factors for all reflections included in the refinement	0.2514
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation wavelength	0.5608 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516734.cif
118739	2014-06-30	cif/ Adding structures of 1516734, 1516735, 1516736, 1516737, 1516738, 1516739 via cif-deposit CGI script.	1516734.cif