Crystallography Open Database

Information card for entry 1503367

Preview

Coordinates	1503367.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H28 O5
Calculated formula	C24 H28 O5
SMILES	O=C1C(=C([C@@H](C1(C)C)c1ccccc1)C)OC(=O)[C@@]12OC(=O)[C@@](C1(C)C)(CC2)C
Title of publication	Enamine-iminium ion Nazarov cyclization of alpha-ketoenones.
Authors of publication	Bow, William F.; Basak, Ashok K.; Jolit, Anais; Vicic, David A.; Tius, Marcus A.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	3
Pages of publication	440 - 443
a	6.916 ± 0.002 Å
b	12.246 ± 0.004 Å
c	26.475 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	2242.3 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.212
Residual factor for significantly intense reflections	0.0964
Weighted residual factors for significantly intense reflections	0.1207
Weighted residual factors for all reflections included in the refinement	0.1455
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71075 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.	1503367.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503367.cif
37241	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503367 via cif-deposit CGI script.	1503367.cif