Crystallography Open Database

Information card for entry 7216991

Preview

Coordinates	7216991.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6-deoxy-6-[(R)-1-cyclohexylethyl]amino-beta-cyclodextrin
Chemical name	6-deoxy-6-[(R)-1-cyclohexylethyl]aminocyclomaltoheptaose
Formula	C50 H101 N O42
Calculated formula	C100 H122 N2 O84
Title of publication	Crystal structures of 6-deoxy-6-monosubstituted β-cyclodextrins. Substituent-regulated one-dimensional arrays of macrocycles†
Authors of publication	Harata, Kazuaki; Takenaka, Yasushi; Yoshida, Noboru
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2001
Journal issue	9
Pages of publication	1667
a	15.215 ± 0.001 Å
b	15.862 ± 0.001 Å
c	15.417 ± 0.001 Å
α	90°
β	116.79 ± 0.01°
γ	90°
Cell volume	3321.4 ± 0.5 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0824
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1892
Weighted residual factors for all reflections included in the refinement	0.2066
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180500 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/69.	7216991.cif
118587	2014-06-30	cif/ Adding structures of 7216990, 7216991, 7216992, 7216993 via cif-deposit CGI script.	7216991.cif