Crystallography Open Database

Information card for entry 4029456

Preview

Coordinates	4029456.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 Cl N4 O
Calculated formula	C19 H21 Cl N4 O
SMILES	Clc1c2=NNC(C(=N\c3ccc(OC)cc3)/n2ccc1)C1CCCC1
Title of publication	Synthesis of diverse nitrogen-enriched heterocyclic scaffolds using a suite of tunable one-pot multicomponent reactions.
Authors of publication	Martinez-Ariza, Guillermo; Ayaz, Muhammad; Medda, Federico; Hulme, Christopher
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	11
Pages of publication	5153 - 5162
a	7.583 ± 0.003 Å
b	8.075 ± 0.003 Å
c	28.833 ± 0.014 Å
α	90°
β	95.49 ± 0.03°
γ	90°
Cell volume	1757.4 ± 1.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0668
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1245
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
178473 (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 4/02/94.	4029456.cif
119216	2014-07-05	cif/ Updating files of 4029456, 4029457, 4029458 Original log message: Adding full bibliography for 4029456--4029458.cif.	4029456.cif
113990	2014-05-20	cif/ Adding structures of 4029456 via cif-deposit CGI script.	4029456.cif