Crystallography Open Database

Information card for entry 1514649

Preview

Coordinates	1514649.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 O6
Calculated formula	C22 H28 O6
SMILES	O(c1cc(OC)c(OC)cc1[C@H]1CC[C@@H]1c1c(OC)cc(OC)c(OC)c1)C.O(c1cc(OC)c(OC)cc1[C@@H]1CC[C@H]1c1c(OC)cc(OC)c(OC)c1)C
Title of publication	Synthesis of cyclobutane lignans via an organic single electron oxidant-electron relay system.
Authors of publication	Riener, Michelle; Nicewicz, David A.
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2013
Journal volume	4
Journal issue	6
Pages of publication	2625
a	5.0348 ± 0.0004 Å
b	14.3242 ± 0.0009 Å
c	15.1715 ± 0.001 Å
α	115.546 ± 0.005°
β	90.919 ± 0.006°
γ	98.363 ± 0.006°
Cell volume	972.89 ± 0.13 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1219
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1578
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	1514649.cif
110211	2014-04-18	cif/ Adding structures of 1514649 via cif-deposit CGI script.	1514649.cif