Crystallography Open Database

Information card for entry 2238819

Preview

Coordinates	2238819.cif
Original IUCr paper	HTML

Structure parameters

Common name	di-benzylaminogossypol
Chemical name	2,2'-Bis{8-[(benzylamino)methylidene]-1,6-dihydroxy-5-isopropyl-8-[(benzylamino)methylidene]-3-methylnaphthalen-7(8<i>H</i>)-one}
Formula	C44 H44 N2 O6
Calculated formula	C44 H44 N2 O6
SMILES	CC(C1=C(O)C(=O)/C(=C\NCc2ccccc2)c2c1cc(C)c(c2O)c1c(C)cc2c(c1O)/C(=C/NCc1ccccc1)C(=O)C(=C2C(C)C)O)C
Title of publication	2,2'-Bis{8-[(benzylamino)methylidene]-1,6-dihydroxy-5-isopropyl-3-methylnaphthalen-7(8<i>H</i>)-one}
Authors of publication	Hakberdiev, Shukhrat M.; Talipov, Samat A.; Dalimov, Davranbek N.; Ibragimov, Bakhtiyar T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1626 - o1627
a	9.8118 ± 0.0008 Å
b	29.014 ± 0.002 Å
c	25.5854 ± 0.0017 Å
α	90°
β	90.196 ± 0.006°
γ	90°
Cell volume	7283.6 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1166
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1637
Weighted residual factors for all reflections included in the refinement	0.1912
Goodness-of-fit parameter for all reflections included in the refinement	0.937
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	2238819.cif
91240	2013-12-09	cif/ Adding structures of 2238819 via cif-deposit CGI script.	2238819.cif