Crystallography Open Database

Information card for entry 4107710

Preview

Coordinates	4107710.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 Br N O3
Calculated formula	C17 H18 Br N O3
SMILES	O(c1c(N[C@](C(=O)OC)(C)c2c(Br)cccc2)cccc1)C
Title of publication	Catalytic Asymmetric Alkylations of Ketoimines. Enantioselective Synthesis of N-Substituted Quaternary Carbon Stereogenic Centers by Zr-Catalyzed Additions of Dialkylzinc Reagents to Aryl-, Alkyl-, and Trifluoroalkyl-Substituted Ketoimines
Authors of publication	Peng Fu; Marc L. Snapper; Amir H. Hoveyda
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	5530 - 5541
a	8.1971 ± 0.0016 Å
b	12.382 ± 0.002 Å
c	8.2137 ± 0.0016 Å
α	90°
β	96.243 ± 0.004°
γ	90°
Cell volume	828.7 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1275
Weighted residual factors for all reflections included in the refinement	0.1342
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
178823 (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 4/10/77.	4107710.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4107710.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107710.cif
55859	2012-05-07	cif/ Adding structures of 4107710 via cif-deposit CGI script.	4107710.cif