Crystallography Open Database

Information card for entry 1513789

Preview

Coordinates	1513789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N3 O8 S
Calculated formula	C22 H23 N3 O8 S
SMILES	S(=O)(=O)(c1ccc(N(=O)=O)cc1)N1[C@@H](c2ccccc2)[C@@](N(=O)=O)(C(=O)OCC)[C@](C=C)(C1)C
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	10.901 ± 0.002 Å
b	11.15 ± 0.002 Å
c	18.652 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2267.1 ± 0.8 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.0357
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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.	1513789.cif
106112	2014-03-14	cif/ Adding structures of 1513789 via cif-deposit CGI script.	1513789.cif