Crystallography Open Database

Information card for entry 4129202

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Structure parameters

Formula	C18 H14 O3
Calculated formula	C18 H14 O3
SMILES	O=c1oc(c(cc1c1ccccc1)CO)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	7.5725 ± 0.0003 Å
b	26.0736 ± 0.0011 Å
c	7.1934 ± 0.0003 Å
α	90°
β	95.429 ± 0.001°
γ	90°
Cell volume	1413.91 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.05
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	4129202.cif
231165	2019-11-22	cif/ Adding structures of 4129202 via cif-deposit CGI script.	4129202.cif