Crystallography Open Database

Information card for entry 4519175

4519174 << 4519175 >> 4519176

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Coordinates	4519175.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 N2 O4
Calculated formula	C19 H22 N2 O4
SMILES	O=C(NOC)C1=C(c2[nH]c3c(cccc3)c2)C(OC1=O)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	5.474 ± 0.0003 Å
b	30.8299 ± 0.0018 Å
c	10.1841 ± 0.0006 Å
α	90°
β	103.872 ± 0.007°
γ	90°
Cell volume	1668.57 ± 0.17 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	4
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	0.088
Residual factor for significantly intense reflections	0.0754
Weighted residual factors for significantly intense reflections	0.195
Weighted residual factors for all reflections included in the refinement	0.2075
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
271041 (current)	2021-12-03	cif/ Adding structures of 4519175 via cif-deposit CGI script.	4519175.cif