Crystallography Open Database

Information card for entry 1514534

Preview

Coordinates	1514534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H25 N O6
Calculated formula	C16 H25 N O6
SMILES	CCOC(=O)[C@@]12CCCC[C@@]31[C@H](CN(C(=O)OC(C)(C)C)O2)O3.CCOC(=O)[C@]12CCCC[C@]31[C@@H](CN(C(=O)OC(C)(C)C)O2)O3
Title of publication	Electrophilic α-oxygenation reaction of β-ketoesters using N-hydroxycarbamates: control of the ambident reactivity of nitrosoformate intermediates
Authors of publication	Frazier, Charles P.; Sandoval, David; Palmer, Leoni I.; Read de Alaniz, Javier
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	10
Pages of publication	3857
a	9.8524 ± 0.0004 Å
b	15.9675 ± 0.0005 Å
c	10.5673 ± 0.0003 Å
α	90°
β	92.813 ± 0.002°
γ	90°
Cell volume	1660.43 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0351
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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.	1514534.cif
110175	2014-04-18	cif/ Adding structures of 1514533, 1514534 via cif-deposit CGI script.	1514534.cif