Crystallography Open Database

Information card for entry 1513788

Preview

Coordinates	1513788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H25 N3 O6 S
Calculated formula	C28 H25 N3 O6 S
SMILES	S(=O)(=O)(N1[C@H]([C@@](C#N)([C@](c2ccccc2)(C=C)C1)C(=O)OCC)c1ccccc1)c1ccc(cc1)N(=O)=O
Title of publication	Ligand-enabled multiple absolute stereocontrol in metal-catalysed cycloaddition for construction of contiguous all-carbon quaternary stereocentres.
Authors of publication	Ohmatsu, Kohsuke; Imagawa, Naomichi; Ooi, Takashi
Journal of publication	Nature chemistry
Year of publication	2014
Journal volume	6
Journal issue	1
Pages of publication	47 - 51
a	7.704 ± 0.002 Å
b	12.588 ± 0.003 Å
c	26.614 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2581 ± 1.1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0463
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1235
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	1513788.cif
106111	2014-03-14	cif/ Adding structures of 1513788 via cif-deposit CGI script.	1513788.cif