Crystallography Open Database

Information card for entry 4103701

Preview

Coordinates	4103701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 B Mg N3 O3
Calculated formula	C22 H32 B Mg N3 O3
SMILES	[Mg]12(C)[N]3=C([B](C4=[N]1C(C)(C)CO4)(C1=[N]2C(C)(C)CO1)c1ccccc1)OCC3(C)C
Title of publication	Concerted C-N and C-H Bond Formation in a Magnesium-Catalyzed Hydroamination
Authors of publication	James F. Dunne; D. Bruce Fulton; Arkady Ellern; Aaron D. Sadow
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	17680 - 17683
a	10.8863 ± 0.0005 Å
b	13.4489 ± 0.0005 Å
c	16.2121 ± 0.0007 Å
α	90°
β	96.366 ± 0.001°
γ	90°
Cell volume	2358.96 ± 0.17 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	0.959
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178783 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/37.	4103701.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103701.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103701.cif
26734	2011-09-24	../uploads/cif-deposit/cod/cif Adding structures of 4103701 via cif-deposit CGI script.	4103701.cif