#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:30:03 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/02/7100267.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_7100267
loop_
_publ_author_name
'Karl Anker Jorgensen'
'Stephan Bachmann'
'Soren Bertelsen'
'Alan Braunton'
'Nis Halland'
'Mauro Marigo'
_publ_section_title
;
Organocatalytic Asymmetric a-Bromination of Aldehydes
and Ketones
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509366j
_journal_year                    2005
_chemical_formula_moiety         'C5 H7 Br O2'
_chemical_formula_sum            'C5 H7 Br O2'
_chemical_formula_weight         179.01
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   4.3135(4)
_cell_length_b                   11.327(1)
_cell_length_c                   12.558(1)
_cell_measurement_temperature    100
_cell_volume                     613.57(9)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.938
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 8 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               7100267
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Br1 0.16152(5) 0.63981(2) 0.05857(2) 0.01771(9) Uani
O1 0.6455(5) 0.3271(1) 0.0865(1) 0.0231(7) Uani
O2 0.0242(4) 0.5090(2) 0.2659(1) 0.0200(7) Uani
C2 0.4683(6) 0.4193(2) 0.0390(2) 0.0201(9) Uani
C3 0.3956(4) 0.5124(2) 0.1232(2) 0.0150(8) Uani
C4 0.2327(5) 0.4602(2) 0.2197(2) 0.0156(8) Uani
C5 0.3712(6) 0.3441(2) 0.2556(2) 0.0202(9) Uani
C6 0.4593(7) 0.2644(2) 0.1623(2) 0.0241(10) Uani
H2a 0.592(7) 0.449(3) -0.020(2) 0.016(7) Uiso
H2b 0.286(6) 0.386(2) 0.012(2) 0.004(6) Uiso
H3 0.578(6) 0.546(2) 0.146(2) 0.001(5) Uiso
H5a 0.555(8) 0.354(3) 0.289(3) 0.025(8) Uiso
H5b 0.206(9) 0.296(3) 0.308(3) 0.030(9) Uiso
H6a 0.272(9) 0.237(3) 0.136(3) 0.032(9) Uiso
H6b 0.594(10) 0.202(4) 0.179(3) 0.044(11) Uiso
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Br1 C3 1.940(2)
O1 C2 1.425(3)
O1 C6 1.434(3)
O2 C4 1.205(3)
C2 C3 1.526(3)
C3 C4 1.520(3)
C4 C5 1.513(3)
C5 C6 1.527(3)
C2 H2b 0.932(27)
C2 H2a 0.973(31)
C3 H3 0.923(24)
C5 H5a 0.907(35)
C5 H5b 1.115(36)
C6 H6a 0.929(38)
C6 H6b 0.934(41)
