Crystallography Open Database

Information card for entry 4028654

Preview

Coordinates	4028654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H20 Br N
Calculated formula	C11 H20 Br N
SMILES	[Br-].[NH2+]1CC[C@H]2CCCC[C@@]12CC=C
Title of publication	Enantioselective Synthesis of Angularly Substituted 1-Azabicylic Rings: Coupled Dynamic Kinetic Epimerization and Chirality Transfer
Authors of publication	Zachary D. Aron; Tatsuya Ito; Tricia L. May; Larry E. Overman; Jocelyn Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	9929 - 9948
a	6.5683 ± 0.0016 Å
b	13.156 ± 0.003 Å
c	13.674 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1181.6 ± 0.5 Å³
Cell temperature	158 ± 2 K
Ambient diffraction temperature	158 ± 2 K
Number of distinct elements	4
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	0.0349
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.0737
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
178465 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/86.	4028654.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 {}'	4028654.cif
94853	2014-01-28	cif/ Adding structures of 4028654 via cif-deposit CGI script.	4028654.cif