Crystallography Open Database

Information card for entry 7119817

7119816 << 7119817 >> 7119818

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Coordinates	7119817.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 Br N2 O2
Calculated formula	C17 Br N2 O2
SMILES	Brc1ccc(n2c(nc(c2)C(=O)OC)c2ccccc2)cc1
Title of publication	Azomethine-isocyanide [3+2] cycloaddition to imidazoles promoted by silver and DBU.
Authors of publication	Huang, Xiaoshan; Cong, Xuefeng; Mi, Pengbing; Bi, Xihe
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	27
Pages of publication	3858 - 3861
a	10.7312 ± 0.0006 Å
b	11.0728 ± 0.0006 Å
c	12.9937 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1543.97 ± 0.15 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1658
Residual factor for significantly intense reflections	0.1508
Weighted residual factors for significantly intense reflections	0.3735
Weighted residual factors for all reflections included in the refinement	0.3885
Goodness-of-fit parameter for all reflections included in the refinement	2.748
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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