Crystallography Open Database

Information card for entry 1502896

Preview

Coordinates	1502896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 O2
Calculated formula	C14 H14 O2
SMILES	O=C1C2=CCC[C@@H]2C[C@H](O)c2ccccc12.O=C1C2=CCC[C@H]2C[C@@H](O)c2ccccc12
Title of publication	Pt-catalyzed hydrative cyclization of 2-enynylbenzaldehydes and its application to faveline synthesis.
Authors of publication	Oh, Chang Ho; Lee, Sung Min; Hong, Chang Seop
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	6
Pages of publication	1308 - 1311
a	7.9979 ± 0.0004 Å
b	7.4197 ± 0.0004 Å
c	19.3497 ± 0.0009 Å
α	90°
β	92.978 ± 0.002°
γ	90°
Cell volume	1146.7 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0661
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1264
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	1502896.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502896.cif
36848	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502896 via cif-deposit CGI script.	1502896.cif