Crystallography Open Database

Information card for entry 1559368

Preview

Coordinates	1559368.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N O4
Calculated formula	C22 H23 N O4
SMILES	O=C(N1C(c2cc(OC)c(OC)cc2CC1)CC#Cc1ccccc1)OC
Title of publication	Iron-Catalyzed α-C‒H functionalization of π-Bonds: Cross-Dehydrogenative Coupling and Mechanistic Insights
Authors of publication	Wang, Yidong; Zhu, Jin; Guo, Rui; Lindberg, Haley; Wang, Yiming
Journal of publication	Chemical Science
Year of publication	2020
a	17.0265 ± 0.001 Å
b	14.1187 ± 0.0008 Å
c	8.989 ± 0.0005 Å
α	90°
β	118.511 ± 0.002°
γ	90°
Cell volume	1898.82 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0258
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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