Crystallography Open Database

Information card for entry 4033055

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Structure parameters

Formula	C13 H12 F2 O4
Calculated formula	C13 H12 F2 O4
SMILES	c12ccccc1C(=O)OC2CC(C(=O)OCC)(F)F
Title of publication	Photoredox-Catalyzed Cascade Difluoroalkylation and Intramolecular Cyclization for Construction of Fluorinated γ-Butyrolactones.
Authors of publication	Sha, Wanxing; Zhang, Wenzhong; Ni, Shengyang; Mei, Haibo; Han, Jianlin; Pan, Yi
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	18
Pages of publication	9824 - 9831
a	13.9502 ± 0.0016 Å
b	7.9101 ± 0.0009 Å
c	11.5513 ± 0.0015 Å
α	90°
β	104.996 ± 0.004°
γ	90°
Cell volume	1231.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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