Crystallography Open Database

Information card for entry 1506303

Preview

Coordinates	1506303.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 O5
Calculated formula	C19 H16 O5
SMILES	O1C(=O)c2cccc(c2c2ccc(OC)c3CCCC1c23)C(=O)O
Title of publication	180 degree unidirectional bond rotation in a biaryl lactone artificial molecular motor prototype.
Authors of publication	Dahl, Bart J.; Branchaud, Bruce P.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	25
Pages of publication	5841 - 5844
a	7.764 ± 0.002 Å
b	21.989 ± 0.006 Å
c	8.721 ± 0.002 Å
α	90°
β	94.738 ± 0.004°
γ	90°
Cell volume	1483.8 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0575
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1506303.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506303.cif
48171	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506303 via cif-deposit CGI script.	1506303.cif