Crystallography Open Database

Information card for entry 4029458

Preview

Coordinates	4029458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 Br Cl N3 O3
Calculated formula	C14 H15 Br Cl N3 O3
SMILES	BrC(=C\C(=O)N1N=c2n(cccc2Cl)C1CCCC)\C(=O)O
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	8.9862 ± 0.0008 Å
b	9.873 ± 0.0009 Å
c	10.3897 ± 0.0009 Å
α	115.309 ± 0.002°
β	100.343 ± 0.003°
γ	104.653 ± 0.003°
Cell volume	761.34 ± 0.12 Å³
Cell temperature	101 K
Ambient diffraction temperature	100.94 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	4029458.cif
119216	2014-07-05	cif/ Updating files of 4029456, 4029457, 4029458 Original log message: Adding full bibliography for 4029456--4029458.cif.	4029458.cif
113992	2014-05-20	cif/ Adding structures of 4029458 via cif-deposit CGI script.	4029458.cif