Crystallography Open Database

Information card for entry 4109471

Preview

Coordinates	4109471.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 F3 N O5
Calculated formula	C26 H26 F3 N O5
SMILES	[C@H]([NH2+]C(c1ccccc1)c1ccccc1)([C@H](O)c1ccccc1)C(=O)OCC.C(=O)([O-])C(F)(F)F.[C@@H]([NH2+]C(c1ccccc1)c1ccccc1)([C@@H](O)c1ccccc1)C(=O)OCC.C(=O)([O-])C(F)(F)F
Title of publication	Direct Access to N-H-Aziridines from Asymmetric Catalytic Aziridination with Borate Catalysts Derived from Vaulted Binaphthol and Vaulted Biphenanthrol Ligands
Authors of publication	Zhenjie Lu; Yu Zhang; William D. Wulff
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7185 - 7194
a	9.6523 ± 0.0019 Å
b	11.259 ± 0.002 Å
c	12.919 ± 0.003 Å
α	113.04 ± 0.03°
β	100.21 ± 0.03°
γ	101.66 ± 0.03°
Cell volume	1213.1 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1725
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.166
Weighted residual factors for all reflections included in the refinement	0.2037
Goodness-of-fit parameter for all reflections included in the refinement	0.946
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
178840 (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 4/10/94.	4109471.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109471.cif
58245	2012-05-25	cif/ Adding structures of 4109471 via cif-deposit CGI script.	4109471.cif