Crystallography Open Database

Information card for entry 4519172

4519171 << 4519172 >> 4519173

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Coordinates	4519172.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 N2 O4
Calculated formula	C20 H16 N2 O4
SMILES	O1C(=O)C(=C(c2[nH]c3ccccc3c2)C1c1ccccc1)C(=O)NOC
Title of publication	Chemo-, Regio-, and Stereoselective Assembly of Polysubstituted Furan-2(5H)-ones Enabled by Rh(III)-Catalyzed Domino C–H Alkenylation/Directing Group Migration/Lactonization: A Combined Experimental and Computational Study
Authors of publication	Zhao, Fei; Zhou, Zhi; Lu, Yangbin; Qiao, Jin; Zhang, Xiaoning; Gong, Xin; Liu, Siyu; Lin, Shuang; Wu, Xiaowei; Yi, Wei
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	22
Pages of publication	13921 - 13934
a	12.4452 ± 0.0014 Å
b	8.0989 ± 0.0007 Å
c	17.7051 ± 0.0015 Å
α	90°
β	108.065 ± 0.011°
γ	90°
Cell volume	1696.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0735
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
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
271038 (current)	2021-12-03	cif/ Adding structures of 4519172 via cif-deposit CGI script.	4519172.cif