Crystallography Open Database

Information card for entry 4024259

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Coordinates	4024259.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 Br N O6
Calculated formula	C22 H18 Br N O6
SMILES	Brc1c2ccccc2cn(c1c1ccc(cc1)OC)=C(C(=O)C(=O)OC)C(=O)OC
Title of publication	Tandem Electrophilic Cyclization-[3+2] Cycloaddition-Rearrangement Reactions of 2-Alkynylbenzaldoxime, DMAD, and Br2
Authors of publication	Qiuping Ding; Zhiyong Wang; Jie Wu
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	921 - 924
a	8.3521 ± 0.0002 Å
b	15.6627 ± 0.0003 Å
c	17.7796 ± 0.0004 Å
α	74.325 ± 0.001°
β	89.989 ± 0.002°
γ	77.082 ± 0.001°
Cell volume	2178.19 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1009
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.2266
Weighted residual factors for all reflections included in the refinement	0.2542
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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