Crystallography Open Database

Information card for entry 1513683

Preview

Coordinates	1513683.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H43 B2 Mg N3 O5
Calculated formula	C27 H43 B2 Mg N3 O5
SMILES	[Mg]12([O]3C(C)(C)C(C)(C)O[BH2]3)[N]3C(C)(C)COC=3[B](C3=[N]1C(C)(C)CO3)(C1=[N]2C(C)(C)CO1)c1ccccc1
Title of publication	Magnesium-catalyzed hydroboration of esters: evidence for a new zwitterionic mechanism
Authors of publication	Mukherjee, Debabrata; Ellern, Arkady; Sadow, Aaron D.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	3
Pages of publication	959
a	9.29 ± 0.003 Å
b	24.265 ± 0.008 Å
c	13.856 ± 0.005 Å
α	90°
β	106.244 ± 0.006°
γ	90°
Cell volume	2998.8 ± 1.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1058
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513683.cif
105106	2014-03-11	cif/ Adding structures of 1513683, 1513684 via cif-deposit CGI script.	1513683.cif