Crystallography Open Database

Information card for entry 1540536

Preview

Coordinates	1540536.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H21 N3 O5
Calculated formula	C15 H21 N3 O5
SMILES	O1O[C@]2(O[C@H]3OC(=O)[C@@H]([C@H]4[C@@]13[C@H]([C@@](N=N#N)(CC4)C)CC2)C)C
Title of publication	Transition-Metal-Free Oxidative Aliphatic C-H Azidation.
Authors of publication	Zhang, Xiaofei; Yang, Haodong; Tang, Pingping
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	23
Pages of publication	5828 - 5831
a	6.359 ± 0.002 Å
b	22.998 ± 0.005 Å
c	32.023 ± 0.007 Å
α	90°
β	90.01 ± 0.001°
γ	90°
Cell volume	4683 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0806
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for significantly intense reflections	0.1499
Weighted residual factors for all reflections included in the refinement	0.1575
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170834 (current)	2015-12-06	cif/ Updating files of 1540536 Original log message: Adding full bibliography for 1540536.cif.	1540536.cif
170343	2015-11-17	cif/ Adding structures of 1540536 via cif-deposit CGI script.	1540536.cif