Crystallography Open Database

Information card for entry 1504838

Preview

Coordinates	1504838.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H41 B O10
Calculated formula	C28 H41 B O10
SMILES	B1([C@H](C)C2=C(CC(C2)(C(=O)OC)C(=O)OC)[C@H]2CC(CC\2=C/C)(C(=O)OC)C(=O)OC)OC(C(C)(C)O1)(C)C.B1([C@@H](C)C2=C(CC(C2)(C(=O)OC)C(=O)OC)[C@@H]2CC(CC\2=C/C)(C(=O)OC)C(=O)OC)OC(C(C)(C)O1)(C)C
Title of publication	Pd-catalyzed borylative polycyclization of enediynes to allylboronates.
Authors of publication	Marco-Martínez, Juan; Buñuel, Elena; Muñoz-Rodríguez, Rebeca; Cárdenas, Diego J
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	16
Pages of publication	3619 - 3621
a	23.1455 ± 0.0014 Å
b	14.6173 ± 0.0008 Å
c	27.1871 ± 0.0016 Å
α	90°
β	106.2 ± 0.004°
γ	90°
Cell volume	8832.8 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0866
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1297
Weighted residual factors for all reflections included in the refinement	0.1662
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
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.	1504838.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 {}'	1504838.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504838.cif
42405	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504838 via cif-deposit CGI script.	1504838.cif