#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005105.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_2005105
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     1779
_journal_page_last     1780
_publ_section_title
;
3,3-Dichloro-4-(p-methoxyphenyl)-1-phenyl-2-azetidinone
;
_chemical_formula_iupac     'C16 H13 Cl2 N O2'
_chemical_formula_moiety     'C16 H13 Cl2 N O2'
_chemical_formula_sum     'C16 H13 Cl2 N O2'
_chemical_formula_weight     322.19
_symmetry_cell_setting    'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
'1/2-x,1/2+y,1/2-z'
'-x,-y,-z'
'1/2+x,1/2-y,1/2+z'
_symmetry_space_group_name_H-M     'P 21/n'
_cell_length_a     5.739(3)
_cell_length_b     14.237(2)
_cell_length_c     18.644(2)
_cell_angle_alpha     90
_cell_angle_beta     93.650(10)
_cell_angle_gamma     90
_cell_volume     1520.2(8)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.41
_cell_measurement_temperature     296
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Cl1 .8047(2) .26871(6) .28527(5) 5.04(2)
Cl2 1.0826(2) .20606(7) .17131(6) 6.11(2)
O1 .6125(4) .3435(2) .11840(10)
                              5.73(6)
O2 1.2007(4) .5869(2) .47830(10)
                               5.09(5)
C2 .7945(5) .3590(2) .1530(2) 4.22(7)
C3 .9478(5) .3037(2) .2088(2) 3.95(7)
C4 1.1051(5) .3929(2) .2147(2) 3.67(6)
N1 .9443(5) .4328(2) .15720(10)
                              3.92(6)
C5 1.1239(5) .4469(2) .2832(2) 3.40(6)
C6 1.3194(5) .4356(2) .3310(2) 3.91(7)
C7 1.3401(5) .4825(2) .3948(2) 4.15(7)
C8 1.1660(5) .5431(2) .4140(2) 3.62(6)
C9 .9693(5) .5562(2) .3675(2) 3.80(7)
C10 .9509(5) .5081(2) .3030(2) 3.79(6)
C11 .9597(5) .5165(2) .1182(2) 3.96(7)
C12 .7902(6) .5397(3) .0646(2) 5.09(8)
C13 .8094(7) .6211(3) .0255(2) 5.93(9)
C14 .9951(7) .6804(3) .0395(2) 6.10(10)
C15 1.1605(7) .6574(3) .0928(2) 6.20(10)
C16 1.1456(6) .5770(3) .1318(2) 5.22(8)
C17 1.0263(8) .6514(3) .4980(2) 5.81(9)
H171 1.079(6) .673(2) .543(2) 7.2
H172 1.031(6) .711(2) .460(2) 7.2
H173 .862(6) .614(2) .501(2) 7.2
H6 1.429(5) .395(2) .317(2) 5.2
H7 1.469(5) .474(2) .424(2) 5.1
H9 .857(5) .597(2) .378(2) 5.2
H10 .808(5) .520(2) .270(2) 5.1
H12 .668(5) .496(2) .0560(10)
                            4.0
H13 .705(9) .642(4) -.010(3) 7.0
H14 .996(6) .738(3) .015(2) 8.1
H15 1.257(6) .700(2) .105(2) 6.9
H16 1.238(5) .560(2) .167(2) 5.2
H4 1.249(4) .385(2) .1980(10)
                            4.0(6)