Crystallography Open Database

Information card for entry 1506950

Preview

Coordinates	1506950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H43 B F9 N2 O4 P S2
Calculated formula	C27 H43 B F9 N2 O4 P S2
SMILES	[P]([BH3])(C[C@@H](NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(C)(C)C)(C1CCCCC1)C[C@@H](NS(=O)(=O)C(F)(F)F)C(C)(C)C
Title of publication	Enantioselective Cu-catalyzed conjugate addition of diethylzinc to acyclic aliphatic enones.
Authors of publication	Duncan, Andrew P.; Leighton, James L.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	22
Pages of publication	4117 - 4119
a	10.6312 ± 0.0006 Å
b	13.4978 ± 0.0009 Å
c	24.4697 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3511.3 ± 0.4 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 K
Number of distinct elements	8
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	0.0779
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.1472
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.	1506950.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506950.cif
51569	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506950 via cif-deposit CGI script.	1506950.cif