Crystallography Open Database

Information card for entry 7156883

Preview

Coordinates	7156883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H13 Cl N2 O
Calculated formula	C19 H13 Cl N2 O
Title of publication	Metal-free POCl<sub>3</sub> promoted stereoselective hydrochlorination of ethynylated azaheterocycles.
Authors of publication	Kumar, Ritush; Singh, Radhey M.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	24
Pages of publication	5990 - 5996
a	7.943 ± 0.005 Å
b	8.981 ± 0.005 Å
c	22.131 ± 0.005 Å
α	90 ± 0.005°
β	96.657 ± 0.005°
γ	90 ± 0.005°
Cell volume	1568.1 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1461
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.1738
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
225039 (current)	2019-11-08	cif/ Updating files of 7156883 Original log message: Adding full bibliography for 7156883.cif.	7156883.cif
215601	2019-05-30	cif/ Adding structures of 7156883 via cif-deposit CGI script.	7156883.cif