Crystallography Open Database

Information card for entry 4023681

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Structure parameters

Formula	C16 H14 Cl N O4
Calculated formula	C16 H14 Cl N O4
SMILES	Clc1c(C2=CC=C(CCC=C2)C(=O)OC)c(N(=O)=O)ccc1
Title of publication	Diels-Alder Approach to Biaryls: Elucidation of Competing Tandem [2+2] Cycloaddition/[1,3] Sigmatropic Shift Pathway
Authors of publication	Bradley O. Ashburn; Rich G. Carter; Lev N. Zakharov
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	7305 - 7309
a	7.7746 ± 0.0006 Å
b	10.579 ± 0.0008 Å
c	10.8866 ± 0.0008 Å
α	112.186 ± 0.001°
β	108.335 ± 0.001°
γ	98.722 ± 0.001°
Cell volume	748.84 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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