Crystallography Open Database

Information card for entry 4032159

Preview

Coordinates	4032159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H9 Br O3
Calculated formula	C12 H9 Br O3
SMILES	Brc1cc2c(c(=O)oc(c2C(=O)C)C)cc1
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	15.476 ± 0.002 Å
b	12.9994 ± 0.0017 Å
c	5.4283 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1092.1 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1357
Weighted residual factors for all reflections included in the refinement	0.1435
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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.	4032159.cif
191125	2017-01-31	cif/ Adding structures of 4032159 via cif-deposit CGI script.	4032159.cif