Crystallography Open Database

Information card for entry 4512242

Preview

Coordinates	4512242.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H26 N3 O7 S2
Calculated formula	C26 H27 N3 O7 S2
SMILES	S(=O)(=O)(N1[C@H](N(S(=O)(=O)c2ccc(OC)cc2)[C@@](C1)(C=C)C)c1c(C)cccc1)c1ccc(N(=O)=O)cc1
Title of publication	Palladium-Catalyzed Asymmetric [3 + 2] Cycloaddition of 5-Vinyloxazolidinones with Imines Using Chiral Ammonium-Phosphine Hybrid Ligand
Authors of publication	Ohmatsu, Kohsuke; Kawai, Shinya; Imagawa, Naomichi; Ooi, Takashi
Journal of publication	ACS Catalysis
Year of publication	2014
Journal volume	4
Journal issue	12
Pages of publication	4304
a	10.08 ± 0.002 Å
b	20.648 ± 0.004 Å
c	13.183 ± 0.003 Å
α	90°
β	107.503 ± 0.003°
γ	90°
Cell volume	2616.8 ± 0.9 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.0807
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	0.963
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179669 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/22.	4512242.cif
131318	2015-02-07	cif/ Updating files of 4512242 Original log message: Adding full bibliography for 4512242.cif.	4512242.cif
126592	2014-11-07	cif/ Adding structures of 4512242 via cif-deposit CGI script.	4512242.cif