Crystallography Open Database

Information card for entry 4026624

Preview

Coordinates	4026624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 O3
Calculated formula	C20 H30 O3
SMILES	O1[C@H]([C@@H](C(=O)c2cc(ccc12)CC)[C@@H](O)C(C)(C)C)C(C)(C)C.O1[C@@H]([C@H](C(=O)c2cc(ccc12)CC)[C@H](O)C(C)(C)C)C(C)(C)C
Title of publication	Diastereoselective Tin-Free Tandem Radical Additions to 3-Formylchromones
Authors of publication	Jake R. Zimmerman; Madhuri Manpadi; Russell Spatney; Aaron Baker
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	8076 - 8081
a	10.047 ± 0.002 Å
b	17.143 ± 0.004 Å
c	11.731 ± 0.003 Å
α	90°
β	112.708 ± 0.003°
γ	90°
Cell volume	1863.9 ± 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	0.0577
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
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
178445 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/66.	4026624.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026624.cif
39742	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026624 via cif-deposit CGI script.	4026624.cif