Crystallography Open Database

Information card for entry 1506276

Preview

Coordinates	1506276.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 Cl4 O
Calculated formula	C16 H20 Cl4 O
SMILES	ClC(Cl)[C@@]12[C@H](CC3=C2C[C@@]2(OC)C(Cl)(Cl)[C@H]2C3)CCCC1.ClC(Cl)[C@]12[C@@H](CC3=C2C[C@]2(OC)C(Cl)(Cl)[C@@H]2C3)CCCC1
Title of publication	Exploitation of cyclopropane ring-cleavage reactions for the rapid assembly of tetracyclic frameworks related to gibberellins.
Authors of publication	Banwell, Martin G.; Phillis, Andrew T.; Willis, Anthony C.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	23
Pages of publication	5341 - 5344
a	12.3111 ± 0.0002 Å
b	10.7924 ± 0.0002 Å
c	14.003 ± 0.0002 Å
α	90°
β	114.56 ± 0.0011°
γ	90°
Cell volume	1692.2 ± 0.05 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for all reflections	0.0354
Weighted residual factors for significantly intense reflections	0.03
Weighted residual factors for all reflections included in the refinement	0.03
Goodness-of-fit parameter for all reflections included in the refinement	1.0835
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1506276.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 {}'	1506276.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506276.cif
48144	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506276 via cif-deposit CGI script.	1506276.cif