Crystallography Open Database

Information card for entry 1513787

Preview

Coordinates	1513787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 N3 O6 S
Calculated formula	C23 H23 N3 O6 S
SMILES	[C@@H]1([C@]([C@@](CN1S(=O)(=O)c1ccc(cc1)N(=O)=O)(C=C)C)(C#N)C(=O)OCC)c1ccccc1
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	11.0525 ± 0.0017 Å
b	27.518 ± 0.004 Å
c	11.4121 ± 0.0017 Å
α	90°
β	94.477 ± 0.003°
γ	90°
Cell volume	3460.3 ± 0.9 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.039
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	1513787.cif
106110	2014-03-14	cif/ Adding structures of 1513787 via cif-deposit CGI script.	1513787.cif