Crystallography Open Database

Information card for entry 7243570

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Coordinates	7243570.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ethyl (1S,2S,6S)-1-acetyl-2-hydroxy-5-oxo-6-(2-oxo-2-phenylethyl)cyclohex-3-ene-1-carboxylate
Formula	C19 H20 O6
Calculated formula	C19 H20 O6
SMILES	O=C1C=C[C@H](O)[C@]([C@@H]1CC(=O)c1ccccc1)(C(=O)OCC)C(=O)C.O=C1C=C[C@@H](O)[C@@]([C@H]1CC(=O)c1ccccc1)(C(=O)OCC)C(=O)C
Title of publication	Furan oxidation by Mn(iii)/Co(ii) catalysts ‒ application to benzofuran synthesis
Authors of publication	Wang, Tingshu; Zhang, Miao; Zheng, Yifan; Seong, Junmo; Lah, Myoung Soo; Koo, Sangho
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	50
Pages of publication	31395 - 31399
a	21.521 ± 0.004 Å
b	11.299 ± 0.002 Å
c	6.774 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1647.2 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0623
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
269251 (current)	2021-09-23	cif/ Adding structures of 7243570, 7243571, 7243572 via cif-deposit CGI script.	7243570.cif