Crystallography Open Database

Information card for entry 7123169

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Structure parameters

Formula	C31 H36 F N O2
Calculated formula	C31 H36 F N O2
Title of publication	Copper-catalyzed radical cascades of para-quinone methides with AIBN and H2O via α-cyanoalkylation by C–C bond cleavage: New access to benzofuran-2(3H)-ones
Authors of publication	Yu, Jian; Sheng, Hui-Xiang; Wang, Shuo-Wen; Xu, Zhen-Hua; Tang, Shi; Chen, Shi-Lu
Journal of publication	Chemical Communications
Year of publication	2019
a	11.4895 ± 0.0009 Å
b	22.1743 ± 0.0014 Å
c	10.4696 ± 0.0006 Å
α	90°
β	105.076 ± 0.002°
γ	90°
Cell volume	2575.6 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
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	0.15
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7123169.cif
214274	2019-03-22	cif/ Adding structures of 7123169, 7123170 via cif-deposit CGI script.	7123169.cif