#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004967.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2004967
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    	C52
_journal_page_first    	1514
_journal_page_last    	1516
_publ_section_title    	
;
Flurtamone
;
_chemical_formula_sum    	'C18 H14 F3 N O2'
_chemical_formula_structural    	'C18 H14 F3 N O2'
_chemical_formula_analytical    	'C18 H14 F3 N O2'
_chemical_formula_weight    	333.3
_symmetry_cell_setting    	monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-x,1/2+y,1/2-z'
'-x,-y,-z'
'+x,1/2-y,1/2+z'
_symmetry_space_group_name_H-M    	'P 21/c'
_cell_length_a    	10.359(2)
_cell_length_b    	12.218(2)
_cell_length_c    	13.530(3)
_cell_angle_alpha    	90.
_cell_angle_beta    	110.64(3)
_cell_angle_gamma    	90.
_cell_volume    	1602.5(4)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.38
_exptl_crystal_density_meas    	1.37(2)
_cell_measurement_temperature    	293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 .1264(4) .3428(3) .7366(3) 0.05(1)
C2 .0540(4) .4307(3) .7557(3) 0.06(2)
C3 .0446(6) .5264(4) .7023(5) 0.11(4)
C4 .1154(8) .5366(4) .6361(6) 0.13(5)
C5 .1837(5) .4507(4) .6118(4) 0.09(3)
C6 .1948(3) .3512(3) .6651(2) 0.05(1)
C7 -.0167(5) .4218(5) .8320(4) 0.08(3)
F8 -.0489(5) .3208(3) .8482(3) 0.17(3)
F9 .0625(4) .4460(4) .9283(3) 0.17(3)
F10 -.1263(4) .4743(4) .8120(3) 0.19(3)
C11 .2717(3) .2599(3) .6410(2) 0.04(1)
C12 .3389(3) .1752(3) .7053(2) 0.05(1)
O13 .4051(2) .1063(2) .6604(2) 0.05(1)
C14 .3786(4) .1441(3) .5533(2) 0.05(2)
C15 .2942(3) .2462(3) .5436(3) 0.07(2)
O16 .2526(3) .3016(2) .4606(2) 0.06(1)
N17 .3534(3) .1492(2) .8023(2) 0.05(1)
C18 .4375(6) .0599(4) .8616(3) 0.08(3)
C19 .5110(4) .1645(3) .5355(3) 0.06(2)
C20 .6155(5) .2172(5) .6075(4) 0.10(3)
C21 .7350(5) .2416(6) .5838(5) 0.12(5)
C22 .7488(7) .2083(5) .4953(6) 0.11(4)
C23 .6426(6) .1564(4) .4222(4) 0.08(3)
C24 .5257(5) .1334(3) .4416(3) 0.07(2)
H1 0.129(3) 0.277(1) 0.767(2) ?
H3 0.001(3) 0.586(2) 0.716(2) ?
H4 0.116(3) 0.599(2) 0.600(2) ?
H5 0.225(3) 0.455(3) 0.563(2) ?
H14 0.331(3) 0.093(2) 0.507(2) ?
H17 0.315(3) 0.196(2) 0.836(2) ?
H181 0.442(3) -0.003(2) 0.829(2) ?
H182 0.520(2) 0.072(3) 0.854(3) ?
H183 0.436(3) 0.043(3) 0.926(1) ?
H20 0.601(3) 0.242(3) 0.665(2) ?
H21 0.811(2) 0.267(3) 0.635(2) ?
H22 0.825(2) 0.215(3) 0.478(2) ?
H23 0.659(3) 0.142(3) 0.362(1) ?
H24 0.466(3) 0.093(2) 0.390(2) ?