Crystallography Open Database

Information card for entry 4030918

Preview

Coordinates	4030918.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Cl N3 O4
Calculated formula	C16 H16 Cl N3 O4
SMILES	Cl[C@H]1[C@H](n2nnc(c2C(=O)OC)C(=O)OC)CCc2c1cccc2.Cl[C@@H]1[C@@H](n2nnc(c2C(=O)OC)C(=O)OC)CCc2c1cccc2
Title of publication	Taming chlorine azide: access to 1,2-azidochlorides from alkenes.
Authors of publication	Valiulin, Roman A.; Mamidyala, Sreeman; Finn, M. G.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	5
Pages of publication	2740 - 2755
a	8.72 ± 0.003 Å
b	23.945 ± 0.008 Å
c	8.704 ± 0.003 Å
α	90°
β	112.823 ± 0.005°
γ	90°
Cell volume	1675.1 ± 1 Å³
Cell temperature	252 K
Ambient diffraction temperature	252 K
Number of distinct elements	5
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	0.0868
Residual factor for significantly intense reflections	0.078
Weighted residual factors for significantly intense reflections	0.2064
Weighted residual factors for all reflections included in the refinement	0.2117
Goodness-of-fit parameter for all reflections included in the refinement	1.152
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
178488 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/09.	4030918.cif
134706	2015-04-04	cif/ Adding structures of 4030918 via cif-deposit CGI script.	4030918.cif