Crystallography Open Database

Information card for entry 4029765

Preview

Coordinates	4029765.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 N O3
Calculated formula	C20 H19 N O3
SMILES	N1(C(=O)[C@H]2[C@H]3CC=C[C@@](C[C@H]2C1=O)(C3=O)CC=C)c1ccccc1.N1(C(=O)[C@@H]2[C@@H]3CC=C[C@](C[C@@H]2C1=O)(C3=O)CC=C)c1ccccc1
Title of publication	One-pot Diels-Alder cycloaddition/gold(I)-catalyzed 6-endo-dig cyclization for the synthesis of the complex bicyclo[3.3.1]alkenone framework.
Authors of publication	Sow, Boubacar; Bellavance, Gabriel; Barabé, Francis; Barriault, Louis
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2011
Journal volume	7
Pages of publication	1007 - 1013
a	22.9943 ± 0.0004 Å
b	6.7284 ± 0.0001 Å
c	23.2627 ± 0.0004 Å
α	90°
β	112.879 ± 0.001°
γ	90°
Cell volume	3315.94 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0701
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
178476 (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 4/02/97.	4029765.cif
170212	2015-11-09	cif/4: Fixing some Z values and formulae.	4029765.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 {}'	4029765.cif
120288	2014-07-14	cif/ Adding structures of 4029765 via cif-deposit CGI script.	4029765.cif