Crystallography Open Database

Information card for entry 1507276

Preview

Coordinates	1507276.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Phenyl Methyl AL Compound 3
Formula	C17 H23 O3 P
Calculated formula	C17 H23 O3 P
SMILES	P1([C@]2(O[C@@]3(O[C@@](O[C@]1(C3)C)(C2)C)C)C)c1ccccc1C.P1([C@@]2(O[C@]3(O[C@](O[C@@]1(C3)C)(C2)C)C)C)c1ccccc1C
Title of publication	Novel class of tertiary phosphine ligands based on a phospha-adamantane framework and use in the Suzuki cross-coupling reactions of aryl halides under mild conditions.
Authors of publication	Adjabeng, George; Brenstrum, Tim; Wilson, Jeffrey; Frampton, Christopher; Robertson, Al; Hillhouse, John; McNulty, James; Capretta, Alfredo
Journal of publication	Organic letters
Year of publication	2003
Journal volume	5
Journal issue	6
Pages of publication	953 - 955
a	7.4988 ± 0.0006 Å
b	28.084 ± 0.002 Å
c	8.2246 ± 0.0006 Å
α	90°
β	110.827 ± 0.002°
γ	90°
Cell volume	1618.9 ± 0.2 Å³
Cell temperature	123 ± 1 K
Ambient diffraction temperature	123 ± 1 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	0.0348
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	1507276.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 {}'	1507276.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507276.cif
53783	2012-04-20	cif/ Adding structures of 1507274, 1507275, 1507276 via cif-deposit CGI script.	1507276.cif