#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006872.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_2006872
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_publ_section_title
;
4-Bromomethyl-7,8-benzocoumarin
;
loop_
_publ_author_name
  'Kandasamy Chinnakali'
  'Hoong-Kun Fun'
  'Ibrahim Abdul Razak'
  'Kamaraj Sriraghavan'
  'Vaylakkavoor T. Ramakrishnan'
_chemical_formula_moiety  'C14 H9 Br O2'
_chemical_formula_sum  'C14 H9 Br O2'
_chemical_formula_weight  289.12
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
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'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  18.088(4)
_cell_length_b  11.170(2)
_cell_length_c  12.895(2)
_cell_angle_alpha  90.00
_cell_angle_beta  119.930(10)
_cell_angle_gamma  90.00
_cell_volume  2257.9(7)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.701
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0456
_refine_ls_wR_factor_obs  .1171
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  .47123(3)  .85408(4)  .08196(4)  .0576(2) Uani d . 1 . Br
  O1  .3195(2) 1.2591(2)  -.1169(2)  .0458(7) Uani d . 1 . O
  C2  .2994(3) 1.1678(4)  -.1976(4)  .0475(10) Uani d . 1 . C
  C3  .3093(2) 1.0478(4)  -.1520(4)  .0444(10) Uani d . 1 . C
  H3A  .2947(2)  .9840(4)  -.2051(4)  .053 Uiso calc R 1 . H
  C4  .3394(2) 1.0243(3)  -.0342(3)  .0362(9) Uani d . 1 . C
  C5  .3882(3) 1.1099(4)  .1717(4)  .0424(10) Uani d . 1 . C
  H5A  .3964(3) 1.0337(4)  .2047(4)  .051 Uiso calc R 1 . H
  C6  .4038(3) 1.2071(4)  .2422(4)  .0472(10) Uani d . 1 . C
  H6A  .4236(3) 1.1959(4)  .3233(4)  .057 Uiso calc R 1 . H
  C7  .3913(3) 1.3251(4)  .1971(4)  .0452(10) Uani d . 1 . C
  C8  .3619(2) 1.3420(3)  .0729(4)  .0415(9) Uani d . 1 . C
  C9  .3475(2) 1.2378(3)  .0028(3)  .0388(9) Uani d . 1 . C
  C10  .3593(2) 1.1233(3)  .0475(3)  .0364(9) Uani d . 1 . C
  O11  .2754(2) 1.1939(3)  -.2994(3)  .0664(9) Uani d . 1 . O
  C12  .4070(3) 1.4270(5)  .2700(4)  .0607(13) Uani d . 1 . C
  H12A  .4255(3) 1.4175(5)  .3509(4)  .073 Uiso calc R 1 . H
  C13  .3952(3) 1.5392(4)  .2225(6)  .072(2) Uani d . 1 . C
  H13A  .4063(3) 1.6056(4)  .2716(6)  .086 Uiso calc R 1 . H
  C14  .3666(3) 1.5553(4)  .1006(6)  .071(2) Uani d . 1 . C
  H14A  .3587(3) 1.6325(4)  .0698(6)  .086 Uiso calc R 1 . H
  C15  .3500(3) 1.4596(4)  .0259(5)  .0551(12) Uani d . 1 . C
  H15A  .3311(3) 1.4716(4)  -.0548(5)  .066 Uiso calc R 1 . H
  C16  .3500(3)  .8986(4)  .0074(4)  .0443(10) Uani d . 1 . C
  H16C  .3160(3)  .8461(4)  -.0599(4)  .053 Uiso calc R 1 . H
  H16A  .3307(3)  .8899(4)  .0649(4)  .053 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  .0581(3)  .0459(3)  .0536(3)  .0091(2)  .0163(2)  .0037(2)
  O1  .057(2)  .0361(15)  .041(2)  .0024(13)  .0214(14)  .0106(13)
  C2  .047(2)  .053(3)  .041(2)  .001(2)  .020(2)  .004(2)
  C3  .040(2)  .044(2)  .044(2)  -.001(2)  .017(2)  -.003(2)
  C4  .032(2)  .032(2)  .042(2)  -.003(2)  .016(2)  .001(2)
  C5  .048(2)  .039(2)  .041(2)  .005(2)  .023(2)  .009(2)
  C6  .050(3)  .054(3)  .035(2)  -.001(2)  .019(2)  .003(2)
  C7  .037(2)  .041(2)  .053(3)  -.002(2)  .019(2)  -.007(2)
  C8  .035(2)  .033(2)  .055(2)  -.002(2)  .021(2)  -.002(2)
  C9  .035(2)  .032(2)  .039(2)  -.002(2)  .011(2)  .004(2)
  C10  .036(2)  .032(2)  .037(2)  .000(2)  .016(2)  .002(2)
  O11  .088(3)  .067(2)  .043(2)  .011(2)  .031(2)  .015(2)
  C12  .045(3)  .065(3)  .065(3)  -.006(2)  .023(2)  -.025(3)
  C13  .055(3)  .047(3)  .106(5)  -.011(2)  .035(3)  -.033(3)
  C14  .064(3)  .031(2)  .112(5)  -.007(2)  .038(3)  -.007(3)
  C15  .053(3)  .032(2)  .078(3)  -.001(2)  .031(2)  .007(2)
  C16  .048(2)  .035(2)  .045(2)  -.002(2)  .020(2)  .000(2)
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 C16 . 1.968(4) ?
  O1 C2 . 1.370(5) ?
  O1 C9 . 1.383(5) ?
  C2 O11 . 1.195(5) ?
  C2 C3 . 1.438(6) ?
  C3 C4 . 1.360(5) ?
  C4 C10 . 1.444(5) ?
  C4 C16 . 1.481(5) ?
  C5 C6 . 1.352(6) ?
  C5 C10 . 1.423(5) ?
  C6 C7 . 1.412(6) ?
  C7 C12 . 1.411(6) ?
  C7 C8 . 1.427(6) ?
  C8 C9 . 1.415(5) ?
  C8 C15 . 1.417(6) ?
  C9 C10 . 1.375(5) ?
  C12 C13 . 1.365(7) ?
  C13 C14 . 1.400(8) ?
  C14 C15 . 1.368(7) ?