Crystallography Open Database

Information card for entry 1503331

Preview

Coordinates	1503331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 Cl2 F3 N O3
Calculated formula	C24 H22 Cl2 F3 N O3
SMILES	C[C@@H](c1cccc2c1cccc2)N.C(=O)([C@@](C(F)(F)F)(C#Cc1ccccc1)O)O.C(Cl)Cl
Title of publication	Highly enantioselective alkynylation of trifluoropyruvate with alkynylsilanes catalyzed by the BINAP-Pd complex: access to α-trifluoromethyl-substituted tertiary alcohols.
Authors of publication	Aikawa, Kohsuke; Hioki, Yūta; Mikami, Koichi
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	24
Pages of publication	5716 - 5719
a	12.899 ± 0.006 Å
b	6.511 ± 0.003 Å
c	15.349 ± 0.008 Å
α	90°
β	112.318 ± 0.006°
γ	90°
Cell volume	1192.5 ± 1 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1251
Residual factor for significantly intense reflections	0.0962
Weighted residual factors for significantly intense reflections	0.2845
Weighted residual factors for all reflections included in the refinement	0.3041
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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.	1503331.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503331.cif
37206	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503331 via cif-deposit CGI script.	1503331.cif