Crystallography Open Database

Information card for entry 4126191

Preview

Coordinates	4126191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 N3 O2
Calculated formula	C17 H19 N3 O2
SMILES	O[C@@](c1ccccc1)([C@@H](O)[C@@](N=N#N)(c1ccccc1)C)C
Title of publication	Dynamic Kinetic Resolution of Allylic Azides via Asymmetric Dihydroxylation.
Authors of publication	Ott, Amy A.; Goshey, Charles S.; Topczewski, Joseph J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	23
Pages of publication	7737 - 7740
a	6.029 ± 0.0002 Å
b	10.7498 ± 0.0004 Å
c	11.652 ± 0.0004 Å
α	90°
β	92.969 ± 0.001°
γ	90°
Cell volume	754.16 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0288
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0704
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
200671 (current)	2017-09-12	cif/ Updating files of 4126190, 4126191 Original log message: Adding full bibliography for 4126190--4126191.cif.	4126191.cif
197535	2017-06-06	cif/ Adding structures of 4126191 via cif-deposit CGI script.	4126191.cif