Crystallography Open Database

Information card for entry 1516739

Preview

Coordinates	1516739.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N-acetyl-L-phe-methylester/Beta-Cyclodextrin
Formula	C108 H154 N2 O101
Calculated formula	C104 H103 N1.75 O100.336
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	17.78 ± 0.06 Å
b	15.31 ± 0.06 Å
c	15.35 ± 0.06 Å
α	102.76 ± 0.06°
β	113.31 ± 0.06°
γ	99.24 ± 0.06°
Cell volume	3596 ± 2 Å³
Cell temperature	20 ± 2 K
Ambient diffraction temperature	20 ± 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	0.0934
Residual factor for significantly intense reflections	0.0859
Weighted residual factors for significantly intense reflections	0.2206
Weighted residual factors for all reflections included in the refinement	0.2304
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	1516739.cif
118739	2014-06-30	cif/ Adding structures of 1516734, 1516735, 1516736, 1516737, 1516738, 1516739 via cif-deposit CGI script.	1516739.cif