Crystallography Open Database

Information card for entry 7110516

Preview

Coordinates	7110516.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H44 O6 Si
Calculated formula	C25 H44 O6 Si
SMILES	O1[C@H]2[C@@](C)(C[C@@H]3O[C@@]3(C[C@@H]1C(=O)CC2)[C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)C)OC(=O)C
Title of publication	Synthesis of the functionalised core of neoliacinic acid
Authors of publication	Stephen Clark, J.; Dossetter, Alexander G.; Blake, Alexander J.; Li, Wan-Sheung; Whittingham, William G.
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	8
Pages of publication	749
a	8.638 ± 0.005 Å
b	9.693 ± 0.009 Å
c	32.149 ± 0.016 Å
α	90°
β	90°
γ	90°
Cell volume	2692 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0639
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
180219 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/05.	7110516.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7110516.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 {}'	7110516.cif
95304	2014-01-28	cif/ Adding structures of 7110516 via cif-deposit CGI script.	7110516.cif