Crystallography Open Database

Information card for entry 4032614

Preview

Coordinates	4032614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 F2 O4
Calculated formula	C16 H16 F2 O4
SMILES	FC1(F)C(O)(O)C(=O)c2c(C1=O)ccc1c2CCCC1(C)C
Title of publication	Difluorination of Furonaphthoquinones.
Authors of publication	Li, Jie; Xue, Yu; Fan, Zhoulong; Ding, Chunyong; Zhang, Ao
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	14
Pages of publication	7388 - 7393
a	7.5298 ± 0.0018 Å
b	9.348 ± 0.002 Å
c	21.33 ± 0.005 Å
α	90°
β	97.807 ± 0.005°
γ	90°
Cell volume	1487.5 ± 0.6 Å³
Cell temperature	205 K
Ambient diffraction temperature	205 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	0.0769
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1366
Weighted residual factors for all reflections included in the refinement	0.156
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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