Crystallography Open Database

Information card for entry 7224824

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Structure parameters

Formula	C15 H9 Br O2
Calculated formula	C15 H9 Br O2
SMILES	Brc1ccc(c2cc3ccccc3oc2=O)cc1
Title of publication	KMnO4/AcOH-mediated C3-selective direct arylation of coumarins with arylboronic acids
Authors of publication	Yuan, Jinwei; Yang, Liangru; Yin, Qiuyue; Mao, Pu; Qu, Ling-Bo
Journal of publication	RSC Adv.
Year of publication	2016
a	12.1904 ± 0.0013 Å
b	3.9703 ± 0.0003 Å
c	25.5341 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1235.84 ± 0.19 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 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	0.0831
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.1051
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation probe	x-ray
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224824.cif
181847	2016-04-06	cif/ Adding structures of 7224824 via cif-deposit CGI script.	7224824.cif