Crystallography Open Database

Information card for entry 4026571

Preview

Coordinates	4026571.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 N2 O4 S
Calculated formula	C20 H26 N2 O4 S
SMILES	C1(=O)c2c(C(=O)N1S[C@@H](C=C)[C@H](C(C)C)NC(=O)OC(C)(C)C)cccc2
Title of publication	Synthesis of Enantiomerically Enriched Amino Sulfide Building Blocks from Acyclic Chiral Amino Allylsilanes
Authors of publication	Gianna Reginato; Bernardo Pezzati; Andrea Ienco; Gabriele Manca; Andrea Rossin; Alessandro Mordini
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	7415 - 7422
a	7.847 ± 0.001 Å
b	14.306 ± 0.001 Å
c	19.458 ± 0.002 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	2184.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1233
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	0.813
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178444 (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 4/02/65.	4026571.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026571.cif
39672	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026571 via cif-deposit CGI script.	4026571.cif