Crystallography Open Database

Information card for entry 4126190

Preview

Coordinates	4126190.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H10 N3 O2
Calculated formula	C17 H19 N3 O2
SMILES	c1(ccccc1)[C@@](O)([C@H](O)[C@@](N=N#N)(c1ccccc1)C)C.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	5.9182 ± 0.0012 Å
b	11.437 ± 0.002 Å
c	23.063 ± 0.005 Å
α	84.78 ± 0.03°
β	89.98 ± 0.03°
γ	74.96 ± 0.03°
Cell volume	1500.9 ± 0.6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	4126190.cif
197534	2017-06-06	cif/ Adding structures of 4126190 via cif-deposit CGI script.	4126190.cif