Crystallography Open Database

Information card for entry 2238599

Preview

Coordinates	2238599.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2,4-Bis(4-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one
Formula	C22 H23 F2 N O
Calculated formula	C22 H23 F2 N O
SMILES	O=C1[C@]2(C)CCC[C@@]1(C)[C@H](N[C@H]2c1ccc(cc1)F)c1ccc(cc1)F
Title of publication	2,4-Bis(4-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one
Authors of publication	Rizwana Begum, S.; Hema, R.; Venkateswaramoorthi, R.; Krishnasamy, K.; Anitha, A. G.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1525
a	8.847 ± 0.0003 Å
b	20.5656 ± 0.0008 Å
c	20.6403 ± 0.0009 Å
α	90°
β	98.633 ± 0.002°
γ	90°
Cell volume	3712.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.083
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	2238599.cif
89532	2013-11-06	cif/ Adding structures of 2238599 via cif-deposit CGI script.	2238599.cif