Crystallography Open Database

Information card for entry 1515572

Preview

Coordinates	1515572.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 Br N2
Calculated formula	C16 H11 Br N2
SMILES	Brc1ccc2nc3n(c4c(cc3c2c1)cccc4)C
Title of publication	Divergent reactions of indoles with aminobenzaldehydes: indole ring-opening vs. annulation and facile synthesis of neocryptolepine
Authors of publication	Vecchione, Matthew K.; Sun, Aaron X.; Seidel, Daniel
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	11
Pages of publication	2178
a	4.7179 ± 0.0003 Å
b	13.9491 ± 0.0009 Å
c	18.8428 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1240.05 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0382
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0743
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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