Crystallography Open Database

Information card for entry 4030314

Preview

Coordinates	4030314.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 O4
Calculated formula	C12 H10 O4
SMILES	O1C(=O)c2c(cc(cc2)C(=O)OC)C\1=C\C
Title of publication	Rh(III)-Catalyzed Oxidative Coupling of Benzoic Acids with Geminal-Substituted Vinyl Acetates: Synthesis of 3-Substituted Isocoumarins.
Authors of publication	Zhang, Mingliang; Zhang, Hui-Jun; Han, Tiantian; Ruan, Wenqing; Wen, Ting-Bin
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	1
Pages of publication	620
a	7.5873 ± 0.0009 Å
b	8.0869 ± 0.0012 Å
c	10.0489 ± 0.0009 Å
α	102.73 ± 0.01°
β	96.588 ± 0.009°
γ	117.756 ± 0.013°
Cell volume	515.07 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0619
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.14
Weighted residual factors for all reflections included in the refinement	0.147
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
178482 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03.	4030314.cif
130710	2015-02-04	cif/ Updating files of 4030314 Original log message: Adding full bibliography for 4030314.cif.	4030314.cif
128345	2014-12-06	cif/ Adding structures of 4030314 via cif-deposit CGI script.	4030314.cif