Crystallography Open Database

Information card for entry 4106974

Preview

Coordinates	4106974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H45 Br O5 Si
Calculated formula	C28 H45 Br O5 Si
SMILES	Br[C@H]1C(=O)C[C@H]([C@@H]1[C@@]1(C(=O)C[C@H]2C(CCCC(=C)[C@@H]12)(C)C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)OC
Title of publication	Enantioselective Total Synthesis of Aplyviolene
Authors of publication	Martin J. Schnermann; Larry E. Overman
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	16425 - 16427
a	11.9561 ± 0.0005 Å
b	12.5574 ± 0.0005 Å
c	23.2405 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3489.3 ± 0.3 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 2 K
Number of distinct elements	5
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	0.0558
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1417
Weighted residual factors for all reflections included in the refinement	0.1466
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
178815 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/69.	4106974.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 {}'	4106974.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106974.cif
54504	2012-04-27	cif/ Adding structures of 4106974 via cif-deposit CGI script.	4106974.cif