Crystallography Open Database

Information card for entry 1503974

Preview

Coordinates	1503974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 O5
Calculated formula	C20 H22 O5
SMILES	O=C1C2=C(C=C[C@H]3[C@]4(CCC[C@@]3(OC4=O)C2)C)C(=O)C(=C1O)C(C)C.O=C1C2=C(C=C[C@@H]3[C@@]4(CCC[C@]3(OC4=O)C2)C)C(=O)C(=C1O)C(C)C
Title of publication	Total synthesis of (+)-19-deoxyicetexone, (-)-icetexone, and (+)-5-epi-icetexone.
Authors of publication	Majetich, George; Grove, Jeremy L.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	13
Pages of publication	2904 - 2907
a	12.306 ± 0.004 Å
b	12.827 ± 0.004 Å
c	10.576 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1669.4 ± 0.9 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0807
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	1503974.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503974.cif
39231	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503974 via cif-deposit CGI script.	1503974.cif