Crystallography Open Database

Information card for entry 4032160

Preview

Coordinates	4032160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 O3
Calculated formula	C19 H16 O3
SMILES	C1(Cc2c(c3c(c(=O)o2)cc2ccccc2c3)C(=O)C1)(C)C
Title of publication	Synthesis of Isocoumarins from Cyclic 2-Diazo-1,3-diketones and Benzoic Acids via Rh(III)-Catalyzed C-H Activation and Esterification.
Authors of publication	Yang, Cheng; He, Xinwei; Zhang, Lanlan; Han, Guang; Zuo, Youpeng; Shang, Yongjia
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	4
Pages of publication	2081 - 2088
a	24 ± 0.003 Å
b	7.048 ± 0.001 Å
c	19.277 ± 0.003 Å
α	90°
β	117.566 ± 0.002°
γ	90°
Cell volume	2890.6 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0902
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1434
Weighted residual factors for all reflections included in the refinement	0.1688
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
193575 (current)	2017-03-04	cif/ Updating files of 4032159, 4032160, 4032161 Original log message: Adding full bibliography for 4032159--4032161.cif.	4032160.cif
191126	2017-01-31	cif/ Adding structures of 4032160 via cif-deposit CGI script.	4032160.cif