Crystallography Open Database

Information card for entry 1504830

Preview

Coordinates	1504830.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3a-hydroxy-2-methyl-3a,3b,4,5,6,7a-hexahydro-1H-cyclopenta[a]pentalen-1-one
Formula	C12 H14 O2
Calculated formula	C12 H14 O2
SMILES	O=C1C(=C[C@]2(O)[C@@H]3CCCC3=C[C@H]12)C.O=C1C(=C[C@@]2(O)[C@H]3CCCC3=C[C@@H]12)C
Title of publication	Concise route to triquinanes from pyran-2-ones.
Authors of publication	Li, Lei; McDonald, Robert; West, F. G.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	17
Pages of publication	3733 - 3736
a	7.739 ± 0.0016 Å
b	6.5756 ± 0.0014 Å
c	19.227 ± 0.004 Å
α	90°
β	90.007 ± 0.003°
γ	90°
Cell volume	978.4 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	1504830.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504830.cif
42400	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504830 via cif-deposit CGI script.	1504830.cif