Crystallography Open Database

Information card for entry 1503807

Preview

Coordinates	1503807.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 O2
Calculated formula	C13 H14 O2
SMILES	O[C@@H]1[C@H](C(=C(C1=O)C)C)c1ccccc1.O[C@H]1[C@@H](C(=C(C1=O)C)C)c1ccccc1
Title of publication	Synthesis of 5-hydroxycyclopent-2-enones from allenyl vinyl ketones via an interrupted Nazarov cyclization.
Authors of publication	Marx, Vanessa M.; Burnell, D. Jean
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	6
Pages of publication	1229 - 1231
a	18.7028 ± 0.0014 Å
b	5.9021 ± 0.0002 Å
c	20.868 ± 0.0012 Å
α	90°
β	106.022 ± 0.003°
γ	90°
Cell volume	2214.1 ± 0.2 Å³
Cell temperature	120.1 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503807.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503807.cif
39097	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503807 via cif-deposit CGI script.	1503807.cif