Crystallography Open Database

Information card for entry 4519173

4519172 << 4519173 >> 4519174

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Coordinates	4519173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N O2
Calculated formula	C21 H21 N O2
SMILES	O=C1OC(C(=C1)c1c2[nH]c3c(cccc3)c2ccc1)CCCCC
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	5.2145 ± 0.0004 Å
b	15.0019 ± 0.0017 Å
c	21.336 ± 0.0012 Å
α	92.576 ± 0.008°
β	90.425 ± 0.007°
γ	90.701 ± 0.008°
Cell volume	1667.2 ± 0.2 Å³
Cell temperature	179 ± 40 K
Ambient diffraction temperature	179 ± 40 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1559
Residual factor for significantly intense reflections	0.1135
Weighted residual factors for significantly intense reflections	0.3191
Weighted residual factors for all reflections included in the refinement	0.3639
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271039 (current)	2021-12-03	cif/ Adding structures of 4519173 via cif-deposit CGI script.	4519173.cif