#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/04/4020459.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_4020459
loop_
_publ_author_name
'J. Jonathan Harburn'
'Nigam P. Rath'
'Christopher D. Spilling'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6398
_journal_page_last               6403
_journal_paper_doi               10.1021/jo050846r
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C9 H7 Br2 N O2'
_chemical_formula_weight         320.98
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.338(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8495(10)
_cell_length_b                   4.0353(3)
_cell_length_c                   14.8160(9)
_cell_measurement_temperature    213(2)
_cell_volume                     1004.50(11)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    2.122
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4020459
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.633550(13) 0.06904(9) 0.186539(14) 0.03599(9) Uani 1 1 d . . .
Br2 Br 0.500394(14) 0.56729(8) 0.499162(15) 0.03720(10) Uani 1 1 d . . .
O1 O 0.62825(12) 0.4283(5) 0.36839(15) 0.0334(4) Uani 1 1 d . . .
O2 O 0.34758(11) 0.2787(6) 0.39776(13) 0.0384(5) Uani 1 1 d . . .
H2 H 0.3586 0.3768 0.4463 0.061(13) Uiso 1 1 d R . .
N1 N 0.31811(16) -0.3368(8) 0.08427(19) 0.0519(7) Uani 1 1 d . . .
C1 C 0.55610(14) 0.3032(7) 0.33798(17) 0.0271(5) Uani 1 1 d . . .
C2 C 0.54594(16) 0.1410(7) 0.25634(19) 0.0283(6) Uani 1 1 d . . .
C3 C 0.47143(16) 0.0277(7) 0.22235(19) 0.0271(5) Uani 1 1 d . . .
H3 H 0.4659 -0.0832 0.1664 0.028(8) Uiso 1 1 d R . .
C4 C 0.40581(16) 0.0780(7) 0.27096(18) 0.0279(6) Uani 1 1 d . . .
C5 C 0.41460(14) 0.2375(7) 0.35413(18) 0.0281(5) Uani 1 1 d . . .
C6 C 0.48932(15) 0.3504(7) 0.38704(18) 0.0262(5) Uani 1 1 d . . .
C7 C 0.67525(16) 0.2205(9) 0.4296(2) 0.0423(8) Uani 1 1 d . . .
H7A H 0.7253 0.3295 0.4473 0.085(14) Uiso 1 1 d R . .
H7B H 0.6467 0.1791 0.4829 0.048(10) Uiso 1 1 d R . .
H7C H 0.6856 0.0117 0.4002 0.13(2) Uiso 1 1 d R . .
C8 C 0.32387(16) -0.0503(8) 0.2403(2) 0.0323(6) Uani 1 1 d . . .
H8A H 0.2861 0.1347 0.2383 0.028(8) Uiso 1 1 d R . .
H8B H 0.3074 -0.2097 0.2852 0.027(7) Uiso 1 1 d R . .
C9 C 0.31993(15) -0.2102(8) 0.15240(19) 0.0346(6) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C2 1.888(3) . ?
Br2 C6 1.874(3) . ?
O1 C1 1.361(3) . ?
O1 C7 1.430(3) . ?
O2 C5 1.353(3) . ?
N1 C9 1.130(4) . ?
C1 C2 1.375(4) . ?
C1 C6 1.398(4) . ?
C2 C3 1.394(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.388(4) . ?
C4 C8 1.512(3) . ?
C5 C6 1.392(4) . ?
C8 C9 1.451(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21154852
