Crystallography Open Database

Information card for entry 7216990

Preview

Coordinates	7216990.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6-deoxy-6-(1-propylamino)-beta-cyclodextrin
Chemical name	6-deoxy-6-(1-propylamino)cyclomaltoheptaose
Formula	C45 H97 N O44
Calculated formula	C45 H52 N O44.62
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	14.414 ± 0.001 Å
b	19.377 ± 0.002 Å
c	26.997 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7540.3 ± 1.1 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1139
Residual factor for significantly intense reflections	0.0948
Weighted residual factors for significantly intense reflections	0.2387
Weighted residual factors for all reflections included in the refinement	0.2593
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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.	7216990.cif
118587	2014-06-30	cif/ Adding structures of 7216990, 7216991, 7216992, 7216993 via cif-deposit CGI script.	7216990.cif