Crystallography Open Database

Information card for entry 4026519

Preview

Coordinates	4026519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 Cl N2 O3
Calculated formula	C16 H13 Cl N2 O3
SMILES	O=c1c(C(O)c2occc2)c(Cl)cnn1Cc1ccccc1
Title of publication	Synthesis of Functionalized Pyridazin-3(2H)-ones via Selective Bromine-Magnesium Exchange and Lactam Directed Ortho C-H Magnesiation
Authors of publication	Tom Verhelst; Jens Maes; Zuming Liu; Sergey Sergeyev; Bert U. W. Maes
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	6670 - 6677
a	13.979 ± 0.004 Å
b	7.47 ± 0.002 Å
c	19.413 ± 0.004 Å
α	90°
β	133.822 ± 0.012°
γ	90°
Cell volume	1462.6 ± 0.7 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 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	0.0779
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1589
Weighted residual factors for all reflections included in the refinement	0.1762
Goodness-of-fit parameter for all reflections included in the refinement	1.149
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178444 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/65.	4026519.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026519.cif
39309	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4026519 via cif-deposit CGI script.	4026519.cif