Crystallography Open Database

Information card for entry 4026913

Preview

Coordinates	4026913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H34 N2 O2 S
Calculated formula	C27 H34 N2 O2 S
SMILES	S=C(N1[C@@H](CC[C@H]1c1ccccc1)c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)[C@H](C=C)C
Title of publication	Thio-Claisen Rearrangement Used in Preparing Anti-β-Functionalized γ,δ-Unsaturated Amino Acids: Scope and Limitations
Authors of publication	Zhihua Liu; Sukeshi J. Mehta; Kwang-Soo Lee; Bryan Grossman; Hongchang Qu; Xuyuan Gu; Gary S. Nichol; Victor J. Hruby
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1289 - 1300
a	18.913 ± 0.011 Å
b	6.478 ± 0.004 Å
c	22.834 ± 0.013 Å
α	90°
β	110.889 ± 0.007°
γ	90°
Cell volume	2614 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1276
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1528
Weighted residual factors for all reflections included in the refinement	0.1939
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
178448 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026913.cif
80977	2013-04-12	cif/ Adding structures of 4026913 via cif-deposit CGI script.	4026913.cif