Crystallography Open Database

Information card for entry 4117525

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Structure parameters

Formula	C16 H17 Cl O4
Calculated formula	C16 H17 Cl O4
SMILES	c1(c(c(cc(c1)C)c1c(cc(c(c1)OC)OC)OC)O)Cl
Title of publication	Efficient Anodic and Direct Phenol-Arene C,C Cross-Coupling: The Benign Role of Water or Methanol
Authors of publication	Axel Kirste; Bernd Elsler; Gregor Schnakenburg; Siegfried R. Waldvogel
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	3571 - 3576
a	20.9617 ± 0.001 Å
b	12.1499 ± 0.0006 Å
c	15.6024 ± 0.0012 Å
α	90°
β	132.142 ± 0.001°
γ	90°
Cell volume	2946.4 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.0758
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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