Crystallography Open Database

Information card for entry 1518995

Preview

Coordinates	1518995.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H21 N O4 S
Calculated formula	C15 H21 N O4 S
SMILES	S(=O)(=O)(N1[C@@H](CC[C@H](OC(=O)C)C1)C)c1ccc(cc1)C.S(=O)(=O)(N1[C@H](CC[C@@H](OC(=O)C)C1)C)c1ccc(cc1)C
Title of publication	Palladium-catalyzed intramolecular aminoacetoxylation of unactivated alkenes with hydrogen peroxide as oxidant.
Authors of publication	Zhu, Haitao; Chen, Pinhong; Liu, Guosheng
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	6
Pages of publication	1485 - 1488
a	16.428 ± 0.006 Å
b	13.329 ± 0.005 Å
c	14.387 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3150 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0951
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1452
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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.	1518995.cif
134715	2015-04-04	cif/ Adding structures of 1518995 via cif-deposit CGI script.	1518995.cif