Crystallography Open Database

Information card for entry 7155272

Preview

Coordinates	7155272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H31 B N4 O2
Calculated formula	C43 H31 B N4 O2
SMILES	c12ccccc1C=[N]([C@@H](c1cn(Cc3ccccc3)nn1)c1ccccc1)[B]12Oc2ccc3ccccc3c2c2c(ccc3ccccc23)O1
Title of publication	The Bull-James assembly as a chiral auxiliary and shift reagent in kinetic resolution of alkyne amines by the CuAAC reaction.
Authors of publication	Brittain, William D. G.; Chapin, Brette M.; Zhai, Wenlei; Lynch, Vincent M.; Buckley, Benjamin R.; Anslyn, Eric V.; Fossey, John S.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	46
Pages of publication	10778 - 10782
a	9.4858 ± 0.0012 Å
b	16.647 ± 0.002 Å
c	20.977 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3312.5 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0326
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
190251 (current)	2017-01-09	cif/ Updating files of 7155272 Original log message: Adding full bibliography for 7155272.cif.	7155272.cif
186213	2016-09-06	cif/ Adding structures of 7155272 via cif-deposit CGI script.	7155272.cif