Crystallography Open Database

Information card for entry 4129200

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Structure parameters

Formula	C26 H22 O2
Calculated formula	C26 H22 O2
SMILES	O=c1oc(c(cc1c1ccccc1)CCCc1ccccc1)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	13.8601 ± 0.0004 Å
b	8.3606 ± 0.0003 Å
c	16.7517 ± 0.0006 Å
α	90°
β	92.237 ± 0.001°
γ	90°
Cell volume	1939.69 ± 0.11 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0474
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	4129200.cif
231163	2019-11-22	cif/ Adding structures of 4129200 via cif-deposit CGI script.	4129200.cif