Crystallography Open Database

Information card for entry 2018292

2018291 << 2018292 >> 2018293

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Structure parameters

Chemical name	(<i>Z</i>)-3-Methyl-<i>N</i>-(7-nitroacridin-3-yl)-2,3-dihydro- 1,3-benzothiazol-2-imine
Formula	C21 H14 N4 O2 S
Calculated formula	C21 H14 N4 O2 S
SMILES	S1/C(N(c2ccccc12)C)=N\c1cc2nc3ccc(cc3cc2cc1)N(=O)=O
Title of publication	(<i>Z</i>)-3-Methyl-<i>N</i>-(7-nitroacridin-3-yl)-2,3-dihydro-1,3-benzothiazol-2-imine from laboratory powder diffraction data
Authors of publication	Vallcorba, Oriol; Latorre, Sonia; Alcobé, Xavier; Miravitlles, Carles; Rius, Jordi
Journal of publication	Acta Crystallographica Section C
Year of publication	2011
Journal volume	67
Journal issue	11
Pages of publication	o425 - o427
a	36.627 ± 0.004 Å
b	12.5071 ± 0.001 Å
c	7.5769 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3471 ± 0.5 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Goodness-of-fit parameter for all reflections	1.667
Method of determination	powder diffraction
Diffraction radiation wavelength	1.54059 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301798 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure.	2018292.cif
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018292.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018292.cif
31033	2011-12-12	../uploads/cif-deposit/cod/cif Adding structures of 2018292 via cif-deposit CGI script.	2018292.cif