Crystallography Open Database

Information card for entry 4029621

Preview

Coordinates	4029621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H72 O6
Calculated formula	C51 H72 O6
SMILES	O(c1c(Cc2c(c(c(c(c2CC)Cc2c(OC)cc(c(O[C@H](C)CC)c2)C)CC)Cc2c(OC)cc(c(O[C@H](C)CC)c2)C)CC)cc(O[C@H](C)CC)c(c1)C)C
Title of publication	A combined experimental and theoretical study on the conformation of multiarmed chiral aryl ethers.
Authors of publication	Mori, Tadashi; Grimme, Stefan; Inoue, Yoshihisa
Journal of publication	The Journal of organic chemistry
Year of publication	2007
Journal volume	72
Journal issue	18
Pages of publication	6998 - 7010
a	11.9777 ± 0.0003 Å
b	19.4202 ± 0.0004 Å
c	19.8808 ± 0.0006 Å
α	90°
β	92.996 ± 0.0007°
γ	90°
Cell volume	4618.1 ± 0.2 Å³
Cell temperature	213.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4029621.cif
117680	2014-06-15	cif/ Adding structures of 4029621 via cif-deposit CGI script.	4029621.cif