Crystallography Open Database

Information card for entry 1504062

Preview

Coordinates	1504062.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H16 O3
Calculated formula	C12 H16 O3
SMILES	O1C=C[C@@]23O[C@@H]1C[C@@]2(CCCC3)[C@@H]1OC1.O1C=C[C@]23O[C@H]1C[C@]2(CCCC3)[C@H]1OC1
Title of publication	Competing domino processes: path-discriminating ability of epoxide stereochemistry at the angular position.
Authors of publication	Aquino, Maurizio; Safir, Imad; Elkhayat, Zobida; Gandara, Zoila; Perez, Manuel; Retailleau, Pascal; Arseniyadis, Siméon
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	16
Pages of publication	3610 - 3613
a	12.1 ± 0.004 Å
b	7.3 ± 0.003 Å
c	12.752 ± 0.005 Å
α	90°
β	111.89 ± 0.02°
γ	90°
Cell volume	1045.2 ± 0.7 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	0.0579
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
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.	1504062.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504062.cif
39342	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504059, 1504060, 1504061, 1504062, 1504063 via cif-deposit CGI script.	1504062.cif