Crystallography Open Database

Information card for entry 4038500

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Structure parameters

Formula	C13 H9 Cl O2
Calculated formula	C13 H9 Cl O2
SMILES	Clc1cc(c(O)cc1)C(=O)c1ccccc1
Title of publication	Nickel-Catalyzed Decarbonyloxidation of 3-Aryl Benzofuran-2(<i>3H</i>)-ones to 2-Hydroxybenzophenones.
Authors of publication	Tong, Zhou; Tang, Zhi; Au, Chak-Tong; Qiu, Renhua
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	13
Pages of publication	8533 - 8543
a	15.3318 ± 0.0008 Å
b	5.8627 ± 0.0003 Å
c	11.9302 ± 0.0007 Å
α	90°
β	104.921 ± 0.006°
γ	90°
Cell volume	1036.2 ± 0.1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
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	0.0407
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038500.cif
253737	2020-07-04	cif/ Updating files of 4038500 Original log message: Adding full bibliography for 4038500.cif.	4038500.cif
253219	2020-06-18	cif/ Adding structures of 4038500 via cif-deposit CGI script.	4038500.cif