Crystallography Open Database

Information card for entry 1501949

1501948 << 1501949 >> 1501950

Preview

Coordinates	1501949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H25 N O2 S Si
Calculated formula	C18 H25 N O2 S Si
SMILES	S=C(N(C)C)C[C@@H](c1ccc(OC(=O)C)cc1)C#C[Si](C)(C)C
Title of publication	Enantioselective synthesis of a GPR40 agonist AMG 837 via catalytic asymmetric conjugate addition of terminal alkyne to α,β-unsaturated thioamide.
Authors of publication	Yazaki, Ryo; Kumagai, Naoya; Shibasaki, Masakatsu
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	5
Pages of publication	952 - 955
a	5.93358 ± 0.00011 Å
b	17.3531 ± 0.0004 Å
c	18.7692 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1932.59 ± 0.16 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	1501949.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501949.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501949.cif
35287	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501949 via cif-deposit CGI script.	1501949.cif