Crystallography Open Database

Information card for entry 4129203

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Structure parameters

Formula	C24 H18 O3
Calculated formula	C24 H18 O3
SMILES	O=c1oc(c(cc1c1ccc(OC)cc1)c1ccccc1)c1ccccc1
Title of publication	Electrochemistry-Enabled Ir-Catalyzed Vinylic C-H Functionalization.
Authors of publication	Yang, Qi-Liang; Xing, Yi-Kang; Wang, Xiang-Yang; Ma, Hong-Xing; Weng, Xin-Jun; Yang, Xiang; Guo, Hai-Ming; Mei, Tian-Sheng
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
a	10.1182 ± 0.0003 Å
b	10.2911 ± 0.0004 Å
c	10.6843 ± 0.0004 Å
α	75.883 ± 0.001°
β	71.142 ± 0.001°
γ	61.139 ± 0.001°
Cell volume	916.85 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4129203.cif
231166	2019-11-22	cif/ Adding structures of 4129203 via cif-deposit CGI script.	4129203.cif