Crystallography Open Database

Information card for entry 4033857

Preview

Coordinates	4033857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H17 N O3
Calculated formula	C24 H17 N O3
SMILES	O=C(c1ccc(cc1)C)C(=O)c1c(noc1c1ccccc1)c1ccccc1
Title of publication	ICl/AgNO<sub>3</sub> Co-Catalyzed Radical Oxidation of Diaryl- and Alkylarylalkynes into 1,2-Diketones.
Authors of publication	Yang, Wen; Chen, Yu; Yao, Yongqi; Yang, Xin; Lin, Qifu; Yang, Dingqiao
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	17
Pages of publication	11080 - 11090
a	15.8728 ± 0.0005 Å
b	9.0055 ± 0.0003 Å
c	13.384 ± 0.0005 Å
α	90°
β	95.57 ± 0.003°
γ	90°
Cell volume	1904.11 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.052
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.142
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
222434 (current)	2019-11-04	cif/ Adding structures of 4033857 via cif-deposit CGI script.	4033857.cif