Crystallography Open Database

Information card for entry 1512335

Preview

Coordinates	1512335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H9 Br F3 N
Calculated formula	C13 H9 Br F3 N
SMILES	Brc1c2CCCc2nc2c1cc(cc2)C(F)(F)F
Title of publication	A Concise Construction of Polycyclic Quinolines via Annulation of ω-Cyano-1-alkynes with Diaryliodonium Salts
Authors of publication	Wang, Yong; Chen, Chao; Zhang, Shu; Lou, Zhenbang; Su, Xiang; Wen, Lirong; Li, Ming
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	18
Pages of publication	4794
a	7.731 ± 0.0015 Å
b	7.195 ± 0.003 Å
c	10.886 ± 0.004 Å
α	90°
β	104.56 ± 0.02°
γ	90°
Cell volume	586.1 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0392
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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