Crystallography Open Database

Information card for entry 4027832

Preview

Coordinates	4027832.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H23 N O4
Calculated formula	C15 H23 N O4
SMILES	O1NCCC[C@@]23[C@@]4(O[C@H]1CC4)[C@]1(O)O[C@H]3CCC[C@H]2C1.O1NCCC[C@]23[C@]4(O[C@@H]1CC4)[C@@]1(O)O[C@@H]3CCC[C@@H]2C1
Title of publication	Total Synthesis of (+)-Sieboldine A: Evolution of a Pinacol-Terminated Cyclization Strategy
Authors of publication	Stephen M. Canham; David J. France; Larry E. Overman
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	9 - 34
a	8.0216 ± 0.0009 Å
b	9.3199 ± 0.001 Å
c	10.0691 ± 0.0011 Å
α	79.315 ± 0.002°
β	72.178 ± 0.002°
γ	76.04 ± 0.002°
Cell volume	690.39 ± 0.13 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
178457 (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 4/02/78.	4027832.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 {}'	4027832.cif
93873	2014-01-20	cif/ Adding structures of 4027832 via cif-deposit CGI script.	4027832.cif