#------------------------------------------------------------------------------
#$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004788.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_2004788
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    	C52
_journal_page_first    	1038
_journal_page_last    	1040
_publ_section_title
;
X-ray Structure Investigations of Potential \b-Blockers.
II. 6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
;
_chemical_formula_moiety    	'C17 H19 N1 O2'
_chemical_formula_sum    	'C17 H19 N1 O2'
_chemical_formula_structural    	'C17 H19 N1 O2'
_chemical_formula_analytical    	'C17 H19 N1 O2'
_chemical_formula_weight    	269.33
_symmetry_cell_setting    	'orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
_symmetry_space_group_name_H-M    	'P 21 21 21'
_cell_length_a    	6.110(1)
_cell_length_b    	14.106(1)
_cell_length_c    	16.6090(9)
_cell_angle_alpha    	90.
_cell_angle_beta    	90.
_cell_angle_gamma    	90.
_cell_volume    	1431.5(3)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.2498
_exptl_crystal_density_meas    	1.244
_cell_measurement_radiation    	CuK\a~1~
_cell_measurement_wavelength    	1.540598
_cell_measurement_temperature    	293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 0.2602(4) 0.5626(2) 0.6282(1) 0.0468(8)
C8 0.1718(6) 0.6507(2) 0.6607(2) 0.050(1)
C7 -.0174(5) 0.6263(2) .7158(2) .044(9)
C10 .0471(5) .5507(2) .7758(1) .037(7)
C9 .2284(4) .4938(2) .7625(1) .035(7)
C2 .3765(5) .5080(2) .6895(1) .039(8)
C6 -.0814(5) .5364(2) .8452(2) .038(8)
C5 -.0314(5) .4660(2) .8996(1) .037(7)
C4 .1525(4) .4083(2) .8861(1) .037(8)
C3 .2791(5) .4233(2) .8188(2) .039(9)
O1 -.1461(4) .4454(1) .9682(1) .048(6)
C17 -.3258(6) .5058(2) .9876(2) .050(1)
O2 .1910(4) .3399(1) .9432(1) .048(7)
C18 .3702(6) .2773(2) .9290(2) .049(1)
C11 .4523(5) .4143(2) .6560(1) .040(8)
C12 .3130(6) .3587(2) .6104(2) .054(1)
C13 .3749(8) .2696(3) .5842(2) .068(1)
C14 .5807(7) .2348(3) .6027(2) .066(1)
C15 .7226(7) .2902(3) .6467(2) .063(1)
C16 .6602(5) .3792(2) .6732(2) .050(1)
H81 .291(6) .684(2) .693(2) .07(1)
H82 .126(5) .691(2) .615(2) .050(8)
H71 -.142(6) .602(2) .683(2) .06(1)
H72 -.063(5) .686(2) .743(2) .040(7)
H100 .347(6) .573(2) .585(2) .07(1)
H21 .508(5) .546(2) .710(2) .047(8)
H61 -.212(5) .578(2) .855(2) .056(9)
H31 .405(5) .384(2) .808(2) .042(8)
H181 .346(5) .242(2) .875(2) .053(9)
H182 .527(7) .321(3) .927(2) .09(1)
H183 .370(6) .228(2) .974(2) .055(9)
H171 -.439(6) .505(2) .942(2) .06(1)
H172 -.277(6) .576(2) .999(2) .07(1)
H173 -.393(6) .478(2) 1.036(2) .07(1)
H121 .163(7) .388(3) .596(2) .08(1)
H131 .276(7) .232(3) .547(2) .10(1)
H141 .614(7) .168(3) .581(2) .09(1)
H151 .869(7) .264(3) .661(2) .09(1)
H161 .755(6) .418(2) .705(2) .06(1)