#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006350.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_2006350
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1141
_journal_page_last  1143
_publ_section_title
;
2-(2-Bromo-4,5-dimethoxyphenyl)-2-(dimethylamino)acetonitrile
;
loop_
_publ_author_name
 "SanMart\'in, Ra\'ul"
 'Olivera, Roberto'
 "Dom\'inguez, Esther"
 "Pizarro, Jos\'e Luis"
 "Arriortua, Mar\'ia Isabel"
_chemical_formula_sum  'C12 H15 Br N2 O2'
_chemical_formula_structural  'C12 H15 Br N2 O2'
_chemical_formula_weight  299.17
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
_cell_length_a  8.0250(10)
_cell_length_b  19.844(3)
_cell_length_c  8.3700(10)
_cell_angle_alpha  90.00
_cell_angle_beta  97.440(10)
_cell_angle_gamma  90.00
_cell_volume  1321.7(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.503
 'refined from \DF^2^ (XABS2; Parkin, Moezzi & Hope, 1995)'
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs   .0290
_refine_ls_wR_factor_obs   .0414
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
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 Br  .09452(7)  .20343(3)  .24163(6)  .0528(2) Uani d . 1 . Br
 O1  .1256(4)  .1291(2)  -.3526(3)  .0499(9) Uani d . 1 . O
 O2  -.1068(4)  .0405(2)  -.3564(4)  .0562(10) Uani d . 1 . O
 N1  -.3811(6)  -.0139(3)  .1932(5)  .0667(15) Uani d . 1 . N
 N2  -.3124(5)  .1534(2)  .2262(4)  .0428(11) Uani d . 1 . N
 C1  -.2972(7)  .0321(3)  .1961(6)  .0477(14) Uani d . 1 . C
 C2  -.2033(6)  .0968(2)  .2022(5)  .0390(13) Uani d . 1 . C
 H2  -.124(5)  .093(2)  .292(4)  .031(7) Uiso d . 1 . H
 C3  -.1118(6)  .1057(2)  .0568(5)  .0369(12) Uani d . 1 . C
 C4  .0169(6)  .1509(2)  .0555(5)  .0375(12) Uani d . 1 . C
 C5  .1007(6)  .1604(2)  -.0777(5)  .0394(12) Uani d . 1 . C
 H5  .1876  .1916  -.0741  .031 Uiso calc R 1 . H
 C6  .0541(6)  .1233(3)  -.2155(5)  .0388(12) Uani d . 1 . C
 C7  -.0732(6)  .0762(2)  -.2171(5)  .0401(12) Uani d . 1 . C
 C8  -.1563(6)  .0687(2)  -.0840(5)  .0417(12) Uani d . 1 . C
 H8  -.2444  .0380  -.0881  .031 Uiso calc R 1 . H
 C9  -.2335(7)  -.0106(3)  -.3631(6)  .060(2) Uani d . 1 . C
 H91  -.2381  -.0346  -.4630  .073 Uiso calc R 1 . H
 H92  -.3405  .0100  -.3557  .073 Uiso calc R 1 . H
 H93  -.2068  -.0413  -.2749  .073 Uiso calc R 1 . H
 C10  .2761(6)  .1686(3)  -.3440(6)  .0533(15) Uani d . 1 . C
 H101  .3240  .1639  -.4427  .073 Uiso calc R 1 . H
 H102  .3552  .1532  -.2557  .073 Uiso calc R 1 . H
 H103  .2498  .2151  -.3279  .073 Uiso calc R 1 . H
 C11  -.3717(7)  .1510(3)  .3837(6)  .068(2) Uani d . 1 . C
 H111  -.4350  .1910  .3989  .073 Uiso calc R 1 . H
 H112  -.2771  .1483  .4664  .073 Uiso calc R 1 . H
 H113  -.4419  .1121  .3894  .073 Uiso calc R 1 . H
 C12  -.4502(6)  .1602(3)  .0983(6)  .065(2) Uani d . 1 . C
 H121  -.5154  .1992  .1174  .073 Uiso calc R 1 . H
 H122  -.5201  .1208  .0951  .073 Uiso calc R 1 . H
 H123  -.4070  .1650  -.0028  .073 Uiso calc R 1 . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
 Br  .0495(3)  .0661(4)  .0432(3)  -.0010(3)  .0081(2)  -.0165(3)
 O1  .052(2)  .063(2)  .039(2)  -.013(2)  .022(2)  -.007(2)
 O2  .064(3)  .065(3)  .044(2)  -.024(2)  .023(2)  -.019(2)
 N1  .077(4)  .053(3)  .076(4)  -.002(3)  .032(3)  .007(3)
 N2  .041(3)  .044(3)  .047(3)  .005(2)  .020(2)  -.004(2)
 C1  .051(4)  .052(4)  .045(3)  .010(3)  .022(3)  .004(3)
 C2  .038(3)  .045(3)  .036(3)  .003(3)  .012(2)  -.001(2)
 C3  .035(3)  .041(3)  .036(3)  .004(2)  .010(2)  -.001(2)
 C4  .038(3)  .043(3)  .032(3)  .001(2)  .005(2)  -.008(2)
 C5  .037(3)  .040(3)  .044(3)  -.006(2)  .016(2)  -.005(2)
 C6  .038(3)  .048(3)  .034(3)  .002(3)  .017(2)  .000(2)
 C7  .047(3)  .042(3)  .033(3)  -.004(3)  .014(2)  -.008(2)
 C8  .037(3)  .046(3)  .045(3)  -.009(3)  .016(2)  -.007(3)
 C9  .067(4)  .065(4)  .051(3)  -.020(3)  .014(3)  -.017(3)
 C10  .055(4)  .060(4)  .050(3)  -.010(3)  .029(3)  .000(3)
 C11  .079(4)  .063(4)  .071(4)  .003(3)  .049(3)  -.011(3)
 C12  .048(4)  .060(4)  .087(4)  .016(3)  .007(3)  .002(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 Br C4 . 1.911(4) yes
 O1 C6 . 1.353(4) yes
 O1 C10 . 1.433(5) yes
 O2 C7 . 1.361(5) yes
 O2 C9 . 1.431(5) yes
 N1 C1 . 1.133(6) yes
 N2 C12 . 1.443(5) yes
 N2 C2 . 1.454(6) yes
 N2 C11 . 1.459(5) yes
 C1 C2 . 1.487(7) yes
 C2 C3 . 1.511(6) yes
 C2 H2 .  .92(3) no
 C3 C4 . 1.368(6) yes
 C3 C8 . 1.395(6) yes
 C4 C5 . 1.388(5) yes
 C5 C6 . 1.378(6) yes
 C5 H5 .  .93 no
 C6 C7 . 1.384(6) yes
 C7 C8 . 1.378(5) yes
 C8 H8 .  .93 no
 C9 H91 .  .96 no
 C9 H92 .  .96 no
 C9 H93 .  .96 no
 C10 H101 .  .96 no
 C10 H102 .  .96 no
 C10 H103 .  .96 no
 C11 H111 .  .96 no
 C11 H112 .  .96 no
 C11 H113 .  .96 no
 C12 H121 .  .96 no
 C12 H122 .  .96 no
 C12 H123 .  .96 no