Crystallography Open Database

Information card for entry 7101418

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Coordinates	7101418.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 O4
Calculated formula	C16 H12 O4
SMILES	C1(=O)c2ccccc2c2c(C(=O)OCCO1)cccc2
Title of publication	Copper Catalyzed Oxidation of Organozinc Halides
Authors of publication	David Spring; David T. Blackwell; David J. Fox; Xianbin Su.; Kiyotaka Tanaka
Journal of publication	Chemical Communications
Year of publication	2006
Journal issue	37
a	9.778 ± 0.0007 Å
b	13.5482 ± 0.001 Å
c	9.4858 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1256.62 ± 0.17 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	3
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.123
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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