Crystallography Open Database

Information card for entry 1517389

Preview

Coordinates	1517389.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H26 O2
Calculated formula	C18 H26 O2
SMILES	O=C1C=C[C@]2(C[C@H]([C@H](CCC=C)C[C@@]2(O)C=C)C)CC1.O=C1C=C[C@@]2(C[C@@H]([C@@H](CCC=C)C[C@]2(O)C=C)C)CC1
Title of publication	Investigations into an Anionic Oxy-Cope/Transannular Conjugate Addition Approach to 7,20-Diisocyanoadociane.
Authors of publication	Roosen, Philipp C.; Vanderwal, Christopher D.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	17
Pages of publication	4368
a	5.9268 ± 0.0006 Å
b	33.959 ± 0.004 Å
c	7.8335 ± 0.0008 Å
α	90°
β	105.164 ± 0.0012°
γ	90°
Cell volume	1521.7 ± 0.3 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0466
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517389.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 {}'	1517389.cif
123131	2014-09-06	cif/ Updating files of 1517387, 1517388, 1517389 Original log message: Adding full bibliography for 1517387--1517389.cif.	1517389.cif
122167	2014-08-18	cif/ Adding structures of 1517389 via cif-deposit CGI script.	1517389.cif