#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/52/2005234.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_2005234
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_journal_page_first             2078
_journal_page_last              2081
_publ_section_title
;
3-Acetyl-6-bromocoumarin
;
_chemical_formula_moiety        'C11 H7 Br1 O3'
_chemical_formula_sum            'C11 H7 Br O3'
_[local]_cod_chemical_formula_sum_orig 'C11 H7 Br1 O3'
_chemical_formula_weight        267.08
_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                  4.029(1)
_cell_length_b                  11.125(2)
_cell_length_c                  11.775(1)
_cell_angle_alpha               97.339(9)
_cell_angle_beta                99.948(9)
_cell_angle_gamma               90.04(1)
_cell_volume                    515.5(2)
_cell_formula_units_Z           2
_exptl_crystal_density_diffrn   1.721
_exptl_crystal_density_meas     1.7
_cell_measurement_temperature   300
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Br              .4042(3)        .1829(1)        .0091(1)        3.9(1)
O(1)            .288(1)         .1402(4)        .5298(5)        3.1(3)
O(2)            .345(2)         .2080(5)        .7264(5)        4.3(3)
O(3)            .959(2)         .4945(5)        .6763(5)        4.5(3)
C(2)            .410(2)         .2249(7)        .6296(7)        2.9(4)
C(3)            .610(2)         .3262(7)        .6029(7)        2.5(4)
C(4)            .638(2)         .3363(6)        .4881(7)        2.6(4)
C(5)            .518(2)         .2595(6)        .2647(7)        2.8(4)
C(6)            .378(2)         .1683(7)        .1716(7)        2.9(4)
C(7)            .209(2)         .0690(7)        .2013(7)        3.0(4)
C(8)            .181(2)         .0597(7)        .3194(7)        3.1(4)
C(9)            .321(2)         .1495(7)        .4131(7)        2.6(4)
C(10)           .494(2)         .2494(6)        .3862(7)        2.5(4)
C(11)           .784(2)         .4187(7)        .7041(7)        3.0(4)
C(12)           .746(3)         .4206(8)        .8332(8)        4.8(5)
H(4)            .775(3)         .415(2)         .473(5)         3.4(5)
H(5)            .646(3)         .340(2)         .246(1)         3.4(5)
H(7)            .098(5)         -.002(4)        .134(2)         4.0(5)
H(8)            .051(2)         -.019(4)        .341(4)         3.6(5)
H(12A)          .590(3)         .357(5)         .868(4)         5.3(5)
H(12B)          .925(3)         .379(5)         .825(4)         5.3(5)
H(12C)          .891(5)         .495(3)         .888(2)         5.3(5)
_cod_database_code 2005234