Crystallography Open Database

Information card for entry 1503314

Preview

Coordinates	1503314.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H28 O8
Calculated formula	C20 H28 O7.99
SMILES	O([C@@H]1CC=CC=C1C(=O)OC)[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1[C@@H]1OC(OC1)(C)C)(C)C
Title of publication	A synthesis of carbasugar-sugar pseudodisaccharides via a cycloaddition-cycloreversion reaction of 2H-pyran-2-ones.
Authors of publication	Afarinkia, Kamyar; Haji Abdullahi, Mohamed; Scowen, Ian J.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	23
Pages of publication	5564 - 5566
a	5.5207 ± 0.0004 Å
b	10.1453 ± 0.0008 Å
c	38.011 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2129 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.1279
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	0.935
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1503314.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 {}'	1503314.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503314.cif
37189	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503314 via cif-deposit CGI script.	1503314.cif