Crystallography Open Database

Information card for entry 4032125

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Structure parameters

Formula	C21 H22 O5
Calculated formula	C21 H22 O5
SMILES	O(c1cc2c(c(OC)c1O)[C@H](CC(=C2C)C(=O)OC)c1ccccc1)C
Title of publication	Sc(OTf)3 Catalyzed [4 + 2]-Annulation Reaction between Electron-Rich Phenols and Donor-Acceptor Cyclopropanes: Synthesis of Polysubstituted Dihydronaphthols.
Authors of publication	Luo, Yong-Chun; Ma, He; Hu, Xiu-Qin; Xu, Peng-Fei
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	2
Pages of publication	1013 - 1023
a	6.3021 ± 0.0006 Å
b	15.8764 ± 0.0019 Å
c	9.4266 ± 0.0011 Å
α	90°
β	103.133 ± 0.012°
γ	90°
Cell volume	918.51 ± 0.18 Å³
Cell temperature	294.73 ± 0.1 K
Ambient diffraction temperature	294.73 ± 0.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1207
Weighted residual factors for all reflections included in the refinement	0.1441
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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

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