Crystallography Open Database

Information card for entry 4027555

Preview

Coordinates	4027555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 Cl3 N O3
Calculated formula	C17 H16 Cl3 N O3
SMILES	c1(ccccc1)[C@H]([C@@H](c1ccccc1)NC(=O)OCC(Cl)(Cl)Cl)O.c1(ccccc1)[C@@H]([C@H](c1ccccc1)NC(=O)OCC(Cl)(Cl)Cl)O
Title of publication	Osmium-Catalyzed Vicinal Oxyamination of Alkenes by N-(4-Toluenesulfonyloxy)carbamates
Authors of publication	Masruri; Anthony C. Willis; Malcolm D. McLeod
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8480 - 8491
a	13.2294 ± 0.0003 Å
b	5.3122 ± 0.0001 Å
c	25.1873 ± 0.0005 Å
α	90°
β	97.6851 ± 0.0013°
γ	90°
Cell volume	1754.19 ± 0.06 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for all reflections	0.1058
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	0.9907
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027555.cif
81639	2013-04-15	cif/ Adding structures of 4027555 via cif-deposit CGI script.	4027555.cif