Crystallography Open Database

Information card for entry 4129202

Preview

Coordinates	4129202.cif
Original paper (by DOI)	HTML

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

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