Crystallography Open Database

Information card for entry 1512198

Preview

Coordinates	1512198.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 O3
Calculated formula	C20 H18 O3
SMILES	COc1oc(=O)c2c(c1C(=C(C)C)c1ccccc1)cccc2
Title of publication	Tandem Michael addition/cyclization reaction of 2,3-allenoates with organozincs: facile synthesis of isocoumarins.
Authors of publication	Chen, Bo; Ma, Shengming
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	15
Pages of publication	3884 - 3887
a	13.1393 ± 0.0016 Å
b	9.7705 ± 0.0012 Å
c	27.212 ± 0.003 Å
α	90°
β	110.152 ± 0.005°
γ	90°
Cell volume	3279.5 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0638
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1045
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	1512198.cif
87913	2013-08-27	cif/ Adding structures of 1512198 via cif-deposit CGI script.	1512198.cif