Crystallography Open Database

Information card for entry 2238795

Preview

Coordinates	2238795.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Amino-<i>N</i>-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide‒1,4-diazabicyclo[2.2.2]octane (2/1)
Formula	C30 H40 N10 O4 S2
Calculated formula	C30 H40 N10 O4 S2
SMILES	C1CN2CCN1CC2.Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C.Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C
Title of publication	4-Amino-<i>N</i>-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide‒1,4-diazabicyclo[2.2.2]octane (2/1)
Authors of publication	Arman, Hadi D.; Kaulgud, Trupta; Tiekink, Edward R. T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1615
a	26.488 ± 0.003 Å
b	9.7886 ± 0.0011 Å
c	12.2163 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3167.4 ± 0.6 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.049
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	0.985
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
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.	2238795.cif
127926	2014-11-27	cif/2 Fixing Z values and formulae for several entries	2238795.cif
91212	2013-12-09	cif/ Adding structures of 2238795 via cif-deposit CGI script.	2238795.cif