Crystallography Open Database

Information card for entry 1503854

Preview

Coordinates	1503854.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H28 O4
Calculated formula	C23 H28 O4
SMILES	O(c1cc2CC3CC(Cc2cc1OC)Cc1c(C3)cc(OC)c(OC)c1)C
Title of publication	Molecular actuator: redox-controlled clam-like motion in a bichromophoric electron donor.
Authors of publication	Chebny, Vincent J.; Shukla, Ruchi; Lindeman, Sergey V.; Rathore, Rajendra
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	9
Pages of publication	1939 - 1942
a	10.8438 ± 0.0002 Å
b	6.8928 ± 0.0001 Å
c	26.8595 ± 0.0005 Å
α	90°
β	97.201 ± 0.001°
γ	90°
Cell volume	1991.76 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0333
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503854.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503854.cif
39143	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503854 via cif-deposit CGI script.	1503854.cif