Crystallography Open Database

Information card for entry 7152084

7152083 << 7152084 >> 7152085

Preview

Coordinates	7152084.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H15 Cl3 N2 O
Calculated formula	C24 H15 Cl3 N2 O
SMILES	Clc1cc2c(c([nH]c2cc1)c1cccc(Cl)c1)c1oc(nc1c1ccc(Cl)cc1)C
Title of publication	Blue-luminescent 5-(3-indolyl)oxazoles via microwave-assisted three-component coupling-cycloisomerization-Fischer indole synthesis.
Authors of publication	Grotkopp, Oliver; Ahmad, Atia; Frank, Walter; Müller, Thomas J J
Journal of publication	Organic & biomolecular chemistry
Year of publication	2011
Journal volume	9
Journal issue	23
Pages of publication	8130 - 8140
a	7.5836 ± 0.0005 Å
b	16.6354 ± 0.0015 Å
c	16.7866 ± 0.001 Å
α	90°
β	97.485 ± 0.008°
γ	90°
Cell volume	2099.7 ± 0.3 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	0.1556
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0501
Weighted residual factors for all reflections included in the refinement	0.0623
Goodness-of-fit parameter for all reflections included in the refinement	0.936
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
180306 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/20.	7152084.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152084.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7152084.cif
31374	2011-12-13	../uploads/cif-deposit/cod/cif Adding structures of 7152084 via cif-deposit CGI script.	7152084.cif