Crystallography Open Database

Information card for entry 1504702

Preview

Coordinates	1504702.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H55 O9.5
Calculated formula	C39 H47 O9.5
SMILES	Oc1c(c2cc(cc(c2)c2c(O)cc(cc2O)CCCCC)c2c(O)cc(cc2O)CCCCC)c(O)cc(c1)CCCCC.O.O.O.O
Title of publication	D3h-symmetrical hydrogen-bonding unit as a saccharide recognition and self-assembling module.
Authors of publication	Abe, Hajime; Horii, Asuka; Matsumoto, Shinya; Shiro, Motoo; Inouye, Masahiko
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	13
Pages of publication	2685 - 2688
a	31.1124 ± 0.0006 Å
b	17.8789 ± 0.0003 Å
c	14.6484 ± 0.0003 Å
α	90°
β	108.937 ± 0.0008°
γ	90°
Cell volume	7707.2 ± 0.3 Å³
Cell temperature	93.1 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.3881
Goodness-of-fit parameter for all reflections included in the refinement	1.282
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504702.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504702.cif
42299	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504702 via cif-deposit CGI script.	1504702.cif