#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005095.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_2005095
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    'C52'
_journal_page_first     1808
_journal_page_last     1810
_publ_section_title
;
3-(m-Bromophenyl)-1-(3-methyl-2-pyridyl)pyrrolidin-2,5-dione
;
_chemical_formula_sum     'C16 H13 Br N2 O2'
_chemical_formula_weight     345.19
_symmetry_cell_setting    'triclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_symmetry_space_group_name_H-M     'P -1'
_cell_length_a     8.6110(10)
_cell_length_b     9.8480(10)
_cell_length_c     9.9480(10)
_cell_angle_alpha     68.960(15)
_cell_angle_beta     68.300(15)
_cell_angle_gamma     89.180(15)
_cell_volume     724.71(13)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.582
_cell_measurement_temperature     293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Br1 1  .28296(5)  .52064(5)  .94544(4)  .06972(12)
N1 1  .3552(3)  .2473(2) 1.6834(3)  .0432(6)
O1 1  .1286(3)  .1851(3) 1.9173(3)  .0670(7)
O2 1  .5327(3)  .3474(3) 1.4255(2)  .0576(6)
C1 1  .2535(4)  .4234(3) 1.5159(3)  .0469(7)
H1A 1  .2932(4)  .5267(3) 1.4665(3)  .070
C2 1  .1357(4)  .3875(4) 1.6845(4)  .0566(8)
H2A 1  .1377(4)  .4705(4) 1.7133(4)  .085
H2B 1  .0223(4)  .3598(4) 1.6995(4)  .085
C3 1  .1964(4)  .2619(3) 1.7811(3)  .0502(7)
C4 1  .3998(4)  .3397(3) 1.5291(3)  .0442(7)
C5 1  .4634(4)  .1487(3) 1.7373(3)  .0436(7)
C6 1  .4504(4)  .0080(3) 1.7418(4)  .0531(8)
C7 1  .5630(5)  -.0794(4) 1.7907(4)  .0673(11)
H7A 1  .5613(5) -0.1786(4) 1.7959(4)  .101
C8 1  .6748(5)  -.0237(4) 1.8332(4)  .0668(11)
H8A 1  .7535(5)  -.0828(4) 1.8664(4)  .100
C9 1  .6727(4)  .1184(4) 1.8255(4)  .0588(9)
H9A 1  .7489(4)  .1563(4) 1.8578(4)  .088
N2 1  .5704(3)  .2062(3) 1.7754(3)  .0503(7)
C10 1  .3208(6)  -.0491(4) 1.7010(5)  .0825(12)
H10A 1  .3308(6) -0.1490(4) 1.7105(5)  .124
H10B 1  .2108(6)  -.0440(4) 1.7711(5)  .124
H10C 1  .3365(6)  .0108(4) 1.5954(5)  .124
C11 1  .1836(3)  .3779(3) 1.4161(3)  .0433(6)
C12 1  .2497(4)  .4554(3) 1.2570(3)  .0440(7)
H12A 1  .3373(4)  .5370(3) 1.2109(3)  .066
C13 1  .1896(4)  .4143(3) 1.1638(3)  .0455(7)
C14 1  .0629(4)  .2993(3) 1.2267(4)  .0541(8)
H14A 1  .0187(4)  .2748(3) 1.1615(4)  .081
C15 1  -.0017(4)  .2220(4) 1.3853(4)  .0616(9)
H15A 1  -.0892(4)  .1404(4) 1.4311(4)  .092
C16 1  .0585(4)  .2603(4) 1.4808(4)  .0566(9)
H16A 1  .0135(4)  .2044(4) 1.5915(4)  .085