#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/02/4020201.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_4020201
loop_
_publ_author_name
'N. R. Conley'
'R. J. Hung'
'C. G. Willson'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4553
_journal_page_last               4555
_journal_paper_doi               10.1021/jo048031q
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C10 H7 Br N2 O2'
_chemical_formula_weight         267.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.697(2)
_cell_angle_beta                 77.861(2)
_cell_angle_gamma                85.168(2)
_cell_formula_units_Z            2
_cell_length_a                   5.9611(2)
_cell_length_b                   7.5339(2)
_cell_length_c                   11.4495(4)
_cell_measurement_temperature    153(2)
_cell_volume                     488.87(3)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.814
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4020201
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Br Br 0.10375(4) 0.75896(4) 0.05025(2) 0.03087(13) Uani 1 1 d . . .
O1 O 0.7853(3) 0.0558(2) 0.60268(17) 0.0246(4) Uani 1 1 d . . .
C2 C 0.8411(4) -0.0502(3) 0.7100(2) 0.0239(5) Uani 1 1 d . . .
C3 C 0.6377(5) -0.0529(4) 0.8068(3) 0.0257(6) Uani 1 1 d . . .
C4 C 0.4713(5) 0.0492(4) 0.7595(3) 0.0260(6) Uani 1 1 d . . .
C5 C 0.5589(4) 0.1199(3) 0.6317(2) 0.0218(5) Uani 1 1 d . . .
O6 O 1.0298(3) -0.1200(3) 0.71144(18) 0.0314(4) Uani 1 1 d . . .
N7 N 0.4540(4) 0.2240(3) 0.5542(2) 0.0233(5) Uani 1 1 d . . .
N8 N 0.5697(4) 0.2750(3) 0.4381(2) 0.0247(5) Uani 1 1 d . . .
C9 C 0.4581(4) 0.3861(3) 0.3512(2) 0.0210(5) Uani 1 1 d . . .
C10 C 0.2282(4) 0.4430(4) 0.3807(2) 0.0232(5) Uani 1 1 d . . .
C11 C 0.1233(4) 0.5548(4) 0.2917(2) 0.0240(5) Uani 1 1 d . . .
C12 C 0.2474(4) 0.6087(3) 0.1741(2) 0.0223(5) Uani 1 1 d . . .
C13 C 0.4766(4) 0.5544(4) 0.1437(2) 0.0230(5) Uani 1 1 d . . .
C14 C 0.5818(4) 0.4439(3) 0.2318(2) 0.0232(5) Uani 1 1 d . . .
H3 H 0.628(6) -0.115(5) 0.891(3) 0.056(11) Uiso 1 1 d . . .
H4 H 0.320(6) 0.079(5) 0.796(3) 0.044(9) Uiso 1 1 d . . .
H8 H 0.688(6) 0.227(5) 0.419(3) 0.044(10) Uiso 1 1 d . . .
H10 H 0.143(5) 0.400(4) 0.464(3) 0.028(8) Uiso 1 1 d . . .
H11 H -0.022(5) 0.595(4) 0.310(3) 0.025(7) Uiso 1 1 d . . .
H13 H 0.559(5) 0.594(4) 0.064(3) 0.034(8) Uiso 1 1 d . . .
H14 H 0.739(5) 0.401(4) 0.213(3) 0.030(8) Uiso 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
Br C12 1.906(3) . ?
O1 C2 1.390(3) . ?
O1 C5 1.392(3) . ?
C2 O6 1.202(3) . ?
C2 C3 1.459(4) . ?
C3 C4 1.332(4) . ?
C3 H3 0.96(4) . ?
C4 C5 1.437(4) . ?
C4 H4 0.94(4) . ?
C5 N7 1.275(3) . ?
N7 N8 1.347(3) . ?
N8 C9 1.391(3) . ?
N8 H8 0.78(4) . ?
C9 C10 1.396(4) . ?
C9 C14 1.399(4) . ?
C10 C11 1.387(4) . ?
C10 H10 0.98(3) . ?
C11 C12 1.380(4) . ?
C11 H11 0.89(3) . ?
C12 C13 1.388(4) . ?
C13 C14 1.377(4) . ?
C13 H13 0.93(3) . ?
C14 H14 0.96(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658443
