Crystallography Open Database

Information card for entry 7216993

Preview

Coordinates	7216993.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6-deoxy-6-[(1R,2S)-1-(2-hydroxy)indanyl]amino-beta-cyclodextrin
Chemical name	6-deoxy-6-[(1R,2S)-1-(2-hydroxy)indamyl]aminocyclomaltoheptaose
Formula	C51 H108 N O50
Calculated formula	C51 H75 N O49.66
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	15.519 ± 0.001 Å
b	10.124 ± 0.002 Å
c	23.519 ± 0.004 Å
α	90°
β	102.67 ± 0.01°
γ	90°
Cell volume	3605.2 ± 1 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	0.0691
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1824
Weighted residual factors for all reflections included in the refinement	0.1875
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	7216993.cif
118587	2014-06-30	cif/ Adding structures of 7216990, 7216991, 7216992, 7216993 via cif-deposit CGI script.	7216993.cif