Crystallography Open Database

Information card for entry 2238677

Preview

Coordinates	2238677.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-(4-{[(1,3,3-Trimethylindolin-2-ylidene)methyl]diazenyl}phenyl)ethanone
Formula	C20 H21 N3 O
Calculated formula	C20 H21 N3 O
SMILES	CC(=O)c1ccc(cc1)/N=N/C=C1/N(C)c2c(C1(C)C)cccc2
Title of publication	1-(4-{[(1,3,3-Trimethylindolin-2-ylidene)methyl]diazenyl}phenyl)ethanone
Authors of publication	Gainsford, Graeme J.; Ashraf, Mohamed; Bhuiyan, M. Delower H.; Kay, Andrew J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1499
a	14.8688 ± 0.0002 Å
b	6.895 ± 0.00012 Å
c	16.3546 ± 0.0003 Å
α	90°
β	99.5834 ± 0.0016°
γ	90°
Cell volume	1653.28 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238677.cif
171761	2015-12-30	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2.	2238677.cif
89633	2013-11-06	cif/ Adding structures of 2238677 via cif-deposit CGI script.	2238677.cif