Crystallography Open Database

Information card for entry 1545066

Preview

Coordinates	1545066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 N O4
Calculated formula	C14 H17 N O4
SMILES	N(C(=O)OCc1ccccc1)[C@H]1CC(OC1=O)(C)C
Title of publication	Remote C(sp(3))-H Oxygenation of Protonated Aliphatic Amines with Potassium Persulfate.
Authors of publication	Lee, Melissa; Sanford, Melanie S.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	3
Pages of publication	572 - 575
a	9.3634 ± 0.0006 Å
b	5.3559 ± 0.0003 Å
c	13.9632 ± 0.0008 Å
α	90°
β	107.183 ± 0.006°
γ	90°
Cell volume	668.99 ± 0.07 Å³
Cell temperature	85 ± 2 K
Ambient diffraction temperature	85 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1525
Weighted residual factors for all reflections included in the refinement	0.1615
Goodness-of-fit parameter for all reflections included in the refinement	0.975
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191386 (current)	2017-02-04	cif/ Updating files of 1545066 Original log message: Adding full bibliography for 1545066.cif.	1545066.cif
190680	2017-01-19	cif/ Adding structures of 1545066 via cif-deposit CGI script.	1545066.cif