Crystallography Open Database

Information card for entry 4131946

4131945 << 4131946 >> 4131947

Preview

Coordinates	4131946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H16 Br3 N4 Ru
Calculated formula	C20 H16 Br3 N4 Ru
SMILES	Br[Ru]12([n]3ccccc3c3cccc[n]13)([n]1ccccc1c1cccc[n]21)Br.[Br-]
Title of publication	Unified Total Synthesis of Pyrroloazocine Indole Alkaloids Sheds Light on Their Biosynthetic Relationship.
Authors of publication	Miloserdov, Fedor M.; Kirillova, Mariia S.; Muratore, Michael E.; Echavarren, Antonio M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	16
Pages of publication	5393 - 5400
a	7.2777 ± 0.0003 Å
b	8.2938 ± 0.0004 Å
c	9.0157 ± 0.0003 Å
α	77.686 ± 0.004°
β	83.158 ± 0.003°
γ	69.733 ± 0.004°
Cell volume	498.14 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0734
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1769
Weighted residual factors for all reflections included in the refinement	0.2071
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242016 (current)	2019-11-25	cif/ Adding structures of 4131946 via cif-deposit CGI script.	4131946.cif