Crystallography Open Database

Information card for entry 4030727

Preview

Coordinates	4030727.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)c2c(CC1)cccc2.Cl[C@H]1[C@@H](n2nnc(c2C(=O)OC)C(=O)OC)c2c(CC1)cccc2
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	8.9484 ± 0.0019 Å
b	10.234 ± 0.002 Å
c	11.213 ± 0.002 Å
α	116.439 ± 0.002°
β	93.526 ± 0.003°
γ	110.517 ± 0.002°
Cell volume	831.7 ± 0.3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1047
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1429
Weighted residual factors for all reflections included in the refinement	0.1714
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
178486 (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 4/03/07.	4030727.cif
134845	2015-04-04	cif/ Updating files of 4030727 Original log message: Adding full bibliography for 4030727.cif.	4030727.cif
132512	2015-02-27	cif/ Adding structures of 4030727 via cif-deposit CGI script.	4030727.cif