Crystallography Open Database

Information card for entry 1516634

Preview

Coordinates	1516634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 O4
Calculated formula	C16 H14 O4
SMILES	O1CC[C@@H]2[C@@]3([C@H](CC=C2)C(=O)Oc2c3cccc2)C1=O
Title of publication	Correction to Asymmetric Diels-Alder Reaction of 3-Olefinic Benzofuran-2-ones and Polyenals: Construction of Chiral Spirocyclic Benzofuran-2-ones.
Authors of publication	Li, Xin; Lin, Mao-Hui; Han, Yu; Wang, Feng; Cheng, Jin-Pei
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	14
Pages of publication	3847
a	8.7505 ± 0.0008 Å
b	9.3028 ± 0.0007 Å
c	15.4206 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1255.3 ± 0.18 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	0.0369
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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.	1516634.cif
121373	2014-08-05	cif/ Updating files of 1516634 Original log message: Adding full bibliography for 1516634.cif.	1516634.cif
117646	2014-06-15	cif/ Adding structures of 1516634 via cif-deposit CGI script.	1516634.cif