Crystallography Open Database

Information card for entry 4033688

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Structure parameters

Formula	C23 H21 F3 O5
Calculated formula	C23 H21 F3 O5
SMILES	FC(F)(F)[C@](O)(CC1=C[C@H]2Oc3c([C@@H](c4ccccc4)[C@]2(O1)C)cccc3)C(=O)OC.FC(F)(F)[C@@](O)(CC1=C[C@@H]2Oc3c([C@H](c4ccccc4)[C@@]2(O1)C)cccc3)C(=O)OC
Title of publication	Organocatalytic C(sp<sup>3</sup>)-H Functionalization of 5-Methyl-2,3-dihydrofuran Derivatives with Trifluoropyruvates via a Sequential exo-Tautomerization/Carbonyl-Ene Process.
Authors of publication	Shen, Yao-Bin; Li, Shuai-Shuai; Sun, Yun-Ming; Yu, Liping; Hao, Zhi-Hui; Liu, Qing; Xiao, Jian
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	5
Pages of publication	2779 - 2785
a	9.1339 ± 0.0009 Å
b	10.4866 ± 0.0011 Å
c	11.61 ± 0.0012 Å
α	76.105 ± 0.009°
β	72.394 ± 0.009°
γ	82.857 ± 0.008°
Cell volume	1027.33 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0796
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	0.981
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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